Propylthiouracil (CED0003474)

Record Information
Version1.0
Creation Date2014-09-11 02:06:03 UTC
Update Date2026-08-23 17:17:51 UTC
SynCED IDCED0003474
Secondary Accession Numbers
  • CHEM003670
  • T3D4712
Identification
Common NamePropylthiouracil
ClassSmall Molecule
Description
Propylthiouracil is an exogenous organic compound with the formula C7H10N2OS and an average molecular weight of 170.23 g/mol. It exists as a solid at room temperature. Propylthiouracil belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. This compound is used in the treatment of hyperthyroidism as a thiourea antithyroid agent. It acts as an inhibitor of thyroid peroxidase (TPO), estrogen receptor (ESR1), and type I iodothyronine deiodinase (DIO1). By binding to thyroid peroxidase, propylthiouracil inhibits the conversion of iodide to iodine, a process that normally requires hydrogen peroxide as a cofactor and catalyzes the incorporation of iodide onto the phenol rings of tyrosines in thyroglobulin. Consequently, the compound inhibits the synthesis of thyroxine and the peripheral conversion of thyroxine to tri-iodothyronine, effectively inhibiting the production of new thyroid hormones. Propylthiouracil is recorded in four sources: antithyroid preparations within healthcare, pharmaceuticals, and veterinary products; household cleaning and consumer products, specifically other smoking requisites and non-electric simulated smoking devices; and the preparation of vinegar within food, food processing, and cookware. The recorded route of exposure for this compound is oral.
Contaminant Type
  • Amide
  • Antimetabolite
  • Antithyroid Agent
  • Drug
  • Ester
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Synonyms
ValueSource
2,3-Dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinoneChEBI
2-Mercapto-6-propyl-4-pyrimidoneChEBI
2-Mercapto-6-propylpyrimid-4-oneChEBI
2-Thio-4-oxo-6-propyl-1,3-pyrimidineChEBI
2-Thio-6-propyl-1,3-pyrimidin-4-oneChEBI
4-Propyl-2-thiouracilChEBI
6-Propyl-2-thio-2,4(1H,3H)pyrimidinedioneChEBI
6-Propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-oneChEBI
6-PropylthiouracilChEBI
6-Thio-4-propyluracilChEBI
PropiltiouraciloChEBI
PropylthiouracileChEBI
PropylthiouracilumChEBI
ProcasilHMDB
PropacilHMDB
PropilthiouracilHMDB
PropycilHMDB
Propyl-thioristHMDB
Propyl-thioritHMDB
Propyl-thyracilHMDB
PropylthioritHMDB
PropythiouracilHMDB
ProthiucilHMDB
ProthiuroneHMDB
ProthycilHMDB
ProthyranHMDB
ProtiuralHMDB
ThiuragylHMDB
6-Propyl-2-thiouracilHMDB
6 Propyl 2 thiouracilHMDB
PropylthiouracilChEBI
Chemical FormulaC7H10N2OS
Average Molecular Mass170.232 g/mol
Monoisotopic Mass170.051 g/mol
CAS Registry Number51-52-5
IUPAC Name6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
Traditional Namepropylthiouracil
SMILESCCCC1=CC(=O)NC(=S)N1
InChI IdentifierInChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
InChI KeyKNAHARQHSZJURB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • 2-thiopyrimidine
  • Pyrimidinethione
  • Thiopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Thiourea
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic Effects
  • bitter taste ?
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point219°C
Boiling PointNot Available
Solubility1200 mg/L (at 25°C)
Predicted Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP1.53ALOGPS
logP1.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.09ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.9 m³·mol⁻¹ChemAxon
Polarizability17.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-3900000000-31cf32b92bb0613f3864Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-6549521c2c4645bc9542Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-f857bb6ee86a6e7b0ab3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-066r-7900000000-e5e5c265147935fdd8d2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-927304e1ff32407a8d18Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-343c26fd83ebb89d346dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-0d1467a930d2ddf9349bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-0b376a1be2d2d48ad875Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fk9-0900000000-f095bd0fa6c365161ec9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0900000000-2ce23fa0cb6ec6129e29Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-9ee3b1971c716e9a4dc1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-7d9cf3791e4e7800916dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ik9-5900000000-41be31a4c739b4ea29a4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03xr-9200000000-8eb9b68ae97914399fc0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1900000000-b867c06c7c74b627274cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-6549521c2c4645bc9542Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9300000000-1c45f7c8a1ed2bb4ff1aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-316f99d9fa451f830eccNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9300000000-6e8260b8f96483c7a725Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-acdbd4788bf0a434a52cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0900000000-2ce23fa0cb6ec6129e29Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-e858eafc5134f3cf550eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fk9-0900000000-f095bd0fa6c365161ec9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-0b376a1be2d2d48ad875Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1900000000-c92d3e54c5a5d44238b6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fk9-2900000000-02a40d3cf3fcf7117143Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pbc-9100000000-d83421a35456bb2cd516Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-2900000000-0171c0c7c9c5fd9b0d23Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066u-9700000000-e296fd0e7563b2f97dd7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9100000000-74e2c284c39ca64e90d4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-8f97202566734becbb97Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-2900000000-9c1331c2c4edbda36c72Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9100000000-e756602fcd4996b90cdbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9100000000-65454169ae424cc17a41Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-4d018cfc97411349617cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-286b63d3516de7d14a12Not AvailableView Spectrum
MSMS Spectrumsplash10-00dl-9800000000-dd34c50b7aa55979d5f2Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
905.0 Log mg/kg [510:1600]RatLD50oralpredictedNot AvailableNot Available
200.0 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityPropylthiouracil binds to thyroid peroxidase and thereby inhibits the conversion of iodide to iodine. Thyroid peroxidase normally converts iodide to iodine (via hydrogen peroxide as a cofactor) and also catalyzes the incorporation of the resulting iodide molecule onto both the 3 and/or 5 positions of the phenol rings of tyrosines found in thyroglobulin. Thyroglobulin is degraded to produce thyroxine (3) and tri-iodothyronine (2), which are the main hormones produced by the thyroid gland. Therefore propylthiouracil effectively inhibits the production of new thyroid hormones. Oral, rat: LD50 = 1250 mg/kg.
Carcinogenicity (IARC Classification)2B, possibly carcinogenic to humans. (1)
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
hypothyroidismAssociated With?decreaseNot AvailablePMC3658697
HyperthyroidismNot AvailableNot AvailableNot AvailablePMC3601417 , PMC1367831
goiterAssociated With?increaseNot AvailablePMC11789536
vasculitisAssociated With?Not AvailableNot AvailablePMC5090024
Graves' diseaseNot AvailableNot AvailableNot AvailablePMC12251463 , PMC12383639
thyroid crisisNot AvailableNot AvailableNot AvailablePMC1492602
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyPMC6520394 , PMC6727983
CEDs000333Antithyroid preparations?Antithyroid preparations are synthetic chemicals used primarily to manage hyperthyroidism by inhibiting the production of thyroid hormones.Healthcare, pharmaceuticals & veterinary productsNot 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 EquipmentPubChem
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 EquipmentPubChem
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 EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
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 & cookwarePubChem
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
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 productsPubChem
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 productsPubChem
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 productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
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 & furnishingsPubChem
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 & furnishingsPubChem
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 managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
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 processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02255WaterAquatic systems & sedimentsPMC6520394 , PMC12644921
CEDs02265River WaterAquatic systems & sedimentsPMC10343689
CEDs03013EffluentsWastewater, sanitation & biosolidsPMC10343689
Pathways
2 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureThyroid peroxidaseP07202HumansKnownNot Available
Click to view 3D structureTaste receptor type 2 member 38P59533HumansPredicted (SEA)
Prediction Confidence Score
0.398
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
4
E-value
0.0778492
Myeloperoxidase structureClick to view 3D structureMyeloperoxidaseP05164HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
1.0
Statistical Significance
0.0012
Supporting Reference Compounds
43
E-value
9.26406
Click to view 3D structureLactoperoxidaseP22079HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
4
E-value
0.0778492
Click to view 3D structureG-protein coupled receptor 83P30731Mus musculusPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.436
Statistical Significance
9.00e-05
Supporting Reference Compounds
2
E-value
0.700643
Hydroxycarboxylic acid receptor 2 structureClick to view 3D structureHydroxycarboxylic acid receptor 2Q8TDS4HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.405
Statistical Significance
3.60e-04
Supporting Reference Compounds
21
E-value
2.80257
Click to view 3D structureThyroid peroxidaseP07202HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
1.0
Statistical Significance
2.70e-04
Supporting Reference Compounds
7
E-value
2.10193
Uracil-DNA glycosylase structureClick to view 3D structureUracil-DNA glycosylaseP13051HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
1
E-value
17.2825
Free fatty acid receptor 3 structureClick to view 3D structureFree fatty acid receptor 3O14843HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.405
Statistical Significance
5.10e-04
Supporting Reference Compounds
8
E-value
3.97031
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.436
Statistical Significance
0.0052
Supporting Reference Compounds
15
E-value
40.5594
Click to view 3D structureHydroxycarboxylic acid receptor 2Q80Z39Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.333
Statistical Significance
5.20e-04
Supporting Reference Compounds
9
E-value
4.04816
Superoxide dismutase [Cu-Zn] structureClick to view 3D structureSuperoxide dismutase [Cu-Zn]P00441HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.227 Low confidence
Statistical Significance
0.0037
Supporting Reference Compounds
1
E-value
28.7264
3-oxoacyl-[acyl-carrier-protein] synthase 1 structureClick to view 3D structure3-oxoacyl-[acyl-carrier-protein] synthase 1P9WQD9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.217 Low confidence
Statistical Significance
0.0045
Supporting Reference Compounds
1
E-value
35.3435
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.314
Statistical Significance
0.5847
Supporting Reference Compounds
425
E-value
4551.69
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.213 Low confidence
Statistical Significance
0.4614
Supporting Reference Compounds
187
E-value
3592.35
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.213 Low confidence
Statistical Significance
0.3734
Supporting Reference Compounds
221
E-value
2906.89
Click to view 3D structureAcid ceramidaseQ6P7S1Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.22 Low confidence
Statistical Significance
0.0235
Supporting Reference Compounds
10
E-value
182.634
Click to view 3D structureAdenosine receptor A1P47745Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0337
Supporting Reference Compounds
38
E-value
262.274
Click to view 3D structureUDP-glucose 6-dehydrogenaseO70199Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.194 Low confidence
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
UDP-glucose 6-dehydrogenase structureClick to view 3D structureUDP-glucose 6-dehydrogenaseP0C0F4Streptococcus pyogenesPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.194 Low confidence
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.207 Low confidence
Statistical Significance
0.871
Supporting Reference Compounds
1103
E-value
6780.59
Branched-chain-amino-acid aminotransferase, mitochondrial structureClick to view 3D structureBranched-chain-amino-acid aminotransferase, mitochondrialO15382HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0029
Supporting Reference Compounds
2
E-value
22.6541
Click to view 3D structureDual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1AP14100Bos taurusPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.218 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
2
E-value
8.87481
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.22 Low confidence
Statistical Significance
0.522
Supporting Reference Compounds
215
E-value
4063.42
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.2 Low confidence
Statistical Significance
0.5278
Supporting Reference Compounds
182
E-value
4108.57
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.238 Low confidence
Statistical Significance
0.8922
Supporting Reference Compounds
833
E-value
6945.47
Click to view 3D structureThyroid peroxidaseP07202HumansKnownNot Available
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDDB00550
HMDB IDHMDB0014690
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPropylthiouracil
Chemspider ID571424
ChEBI ID8502
PubChem Compound ID657298
Kegg Compound IDC07569
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSLink
General References
  1. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. - http://monographs.iarc.fr/index.php
  2. Emsley, John (2001). Nature's Building Blocks: An A-Z Guide to the Elements. Oxford: Oxford University Press.
  3. Ellenhorn MJ and Barceloux DG (1988). Diagnosis and treatment of human poisoning. Medical Toxicology. New York, New York: Elsevier Science Publishing Company, Inc.