7-Oxabicyclo[4.1.0]heptane, 3-[2-(trimethoxysilyl)ethyl]- (CED0163682)

Record Information
Version1.0
Creation Date2016-05-19 03:46:27 UTC
Update Date2026-08-18 13:46:17 UTC
SynCED IDCED0163682
Secondary Accession Numbers
  • CHEM011890
Identification
Common Name7-Oxabicyclo[4.1.0]heptane, 3-[2-(trimethoxysilyl)ethyl]-
ClassSmall Molecule
Description
7-Oxabicyclo[4.1.0]heptane, 3-[2-(trimethoxysilyl)ethyl]- is an organic compound with the chemical formula C11H22O4Si and an average molecular weight of 246.38 g/mol. 7-Oxabicyclo[4.1.0]heptane, 3-[2-(trimethoxysilyl)ethyl]- belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. In industrial applications, this substance serves as a chemical reaction regulator, a dispersing agent, and an adhesion/cohesion promoter. It is found in or released from 22 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, cores yokes or armatures, discharge lamps, and nine additional sources. In building and construction, it is found in ceilings, fencing, floors, ladders, stairs, and ramps. Additionally, it is present in household cleaning and consumer products, specifically in ash trays, bleaching agents, and tobacco smoke filters.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(3,4-Epoxycyclohexyl)ethyltrimethoxysilaneMeSH
ECEMSMeSH
Chemical FormulaC11H22O4Si
Average Molecular Mass246.378 g/mol
Monoisotopic Mass246.129 g/mol
CAS Registry Number3388-04-3
IUPAC Nametrimethoxy(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)silane
Traditional Nametrimethoxy(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)silane
SMILESCO[Si](CCC1CCC2OC2C1)(OC)OC
InChI IdentifierInChI=1S/C11H22O4Si/c1-12-16(13-2,14-3)7-6-9-4-5-10-11(8-9)15-10/h9-11H,4-8H2,1-3H3
InChI KeyDQZNLOXENNXVAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentTrialkoxysilanes
Alternative Parents
Substituents
  • Trialkoxysilane
  • Oxepane
  • Silyl ether
  • Organoheterosilane
  • Oxacycle
  • Organic metalloid salt
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.85 g/LALOGPS
logP2.54ALOGPS
logP1.54ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.53 m³·mol⁻¹ChemAxon
Polarizability26.38 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-2190000000-847595d1d3afe4380bb4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-2690000000-02933b99f9dbb26f1422Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9500000000-ce66af294da8bf70261bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dj-2790000000-b6ab10ddd126b03d7986Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006t-2790000000-e113029f8b900b81708bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0089-5910000000-a113c5a288a31c62742cNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2614.0 Log mg/kg [1500:4600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
CEDs000495Ceilings?Ceilings in built environments can be a source of synthetic chemical contamination due to the materials used in their construction and finishes.Building & ConstructionNot Available
CEDs000496Fencing?Fencing materials, particularly those used in construction and landscaping, can be a source of synthetic chemical contamination due to the treatments and coatings applied for durability and weather resistance.Building & ConstructionNot Available
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionNot Available
CEDs000498Ladders?Ladders, commonly used in various construction and maintenance activities, can become a source of synthetic chemical contamination due to the materials and coatings applied during their manufacture and use.Building & ConstructionNot Available
CEDs000500Stairs And Ramps?Stairs and ramps in construction are often treated with various synthetic chemicals to enhance durability, slip resistance, and weather resistance.Building & ConstructionNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.Electrical & Electronic EquipmentNot Available
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000513Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.Electrical & Electronic EquipmentNot Available
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentNot Available
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentNot Available
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentNot Available
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentNot Available
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentNot Available
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentNot Available
CEDs000533Sparking Plugs?Spark plugs are critical components in internal combustion engines, facilitating the ignition of fuel-air mixtures by generating a spark.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000554Ash Trays?Ash trays, commonly used for the disposal of cigarette butts and ash, can be a source of synthetic chemical contamination due to the presence of various toxic compounds in tobacco smoke.Household cleaning & consumer productsNot Available
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000583Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.Marine, shipping & aquacultureNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsNot Available
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsNot Available
CEDs000655Slide Fasteners?Slide fasteners, commonly known as zippers, are mechanical devices used to join two edges of fabric or other materials.Textiles, leather & furnishingsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
CEDs000664Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.Fire suppression systems & agentsNot Available
CEDs000665Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.Fire suppression systems & agentsNot Available
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsNot Available
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospaceNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.Building & ConstructionNot Available
CEDs000690Lime?Lime, primarily comprised of calcium oxide (CaO) or calcium hydroxide (Ca(OH)₂), is widely used in various applications, including as a key ingredient in mortars, plasters, and cement.Building & ConstructionNot Available
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingNot Available
CEDs000717Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.Paper, pulp & fiber productsNot Available
CEDs000720Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.Paper, pulp & fiber productsNot Available
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot Available
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9858
Supporting Reference Compounds
1130
E-value
7674.38
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.183 Low confidence
Statistical Significance
0.9461
Supporting Reference Compounds
373
E-value
7365.16
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.183 Low confidence
Statistical Significance
0.911
Supporting Reference Compounds
297
E-value
7092.22
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.183 Low confidence
Statistical Significance
0.8017
Supporting Reference Compounds
229
E-value
6241.33
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.183 Low confidence
Statistical Significance
0.9091
Supporting Reference Compounds
266
E-value
7077.58
Click to view 3D structureSerine-threonine protein phosphatase 2A regulatory subunitQ8AWE3Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.273 Low confidence
Statistical Significance
4.20e-04
Supporting Reference Compounds
12
E-value
3.26967
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.222 Low confidence
Statistical Significance
0.9478
Supporting Reference Compounds
793
E-value
7378.94
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.222 Low confidence
Statistical Significance
0.9586
Supporting Reference Compounds
825
E-value
7462.39
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.207 Low confidence
Statistical Significance
0.9126
Supporting Reference Compounds
593
E-value
7104.68
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9546
Supporting Reference Compounds
1103
E-value
7431.88
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.207 Low confidence
Statistical Significance
0.9391
Supporting Reference Compounds
506
E-value
7310.9
Protein phosphatase 1B structureClick to view 3D structureProtein phosphatase 1BO75688HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.273 Low confidence
Statistical Significance
1.50e-04
Supporting Reference Compounds
7
E-value
1.16774
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.19 Low confidence
Statistical Significance
0.9852
Supporting Reference Compounds
1245
E-value
7669.55
Click to view 3D structure5-hydroxytryptamine receptor 1BP79399Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.174 Low confidence
Statistical Significance
0.1193
Supporting Reference Compounds
1
E-value
929.053
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.19 Low confidence
Statistical Significance
0.9897
Supporting Reference Compounds
1538
E-value
7704.5
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.183 Low confidence
Statistical Significance
0.9013
Supporting Reference Compounds
406
E-value
7016.94
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9849
Supporting Reference Compounds
1498
E-value
7667.06
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.18 Low confidence
Statistical Significance
0.9578
Supporting Reference Compounds
953
E-value
7456.24
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.18 Low confidence
Statistical Significance
0.918
Supporting Reference Compounds
524
E-value
7146.33
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.191 Low confidence
Statistical Significance
0.9487
Supporting Reference Compounds
532
E-value
7385.87
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.18 Low confidence
Statistical Significance
0.9682
Supporting Reference Compounds
955
E-value
7537.21
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.18 Low confidence
Statistical Significance
0.9579
Supporting Reference Compounds
861
E-value
7457.49
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.18 Low confidence
Statistical Significance
0.9653
Supporting Reference Compounds
823
E-value
7514.86
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.207 Low confidence
Statistical Significance
0.6532
Supporting Reference Compounds
203
E-value
5085.27
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.18 Low confidence
Statistical Significance
0.9425
Supporting Reference Compounds
527
E-value
7337.29
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID18819
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available