Flavoxate (CED0012133)

Record Information
Version1.0
Creation Date2016-05-25 18:25:29 UTC
Update Date2026-08-22 03:24:03 UTC
Accession NumberCHEM022247
Identification
Common NameFlavoxate
ClassSmall Molecule
Description
Flavoxate is an organic compound with the chemical formula C24H25NO4 and an average molecular weight of 391.46 g/mol. Flavoxate belongs to the flavones, a subclass of flavonoids within the organic compounds. This compound is classified under the superclass of phenylpropanoids and polyketides. In terms of biological activity, flavoxate acts as an antagonist for three recorded protein targets: the Muscarinic acetylcholine receptor M1 (CHRM1), Muscarinic acetylcholine receptor M2 (CHRM2), and Muscarinic acetylcholine receptor M5 (CHRM5). Flavoxate has been identified in or released from 11 recorded sources across various categories. Within healthcare, pharmaceuticals, and veterinary products, it is used in urologicals. It is found in food preservation under food, food processing, and cookware, as well as in indoor air via air, dust, and atmospheric transport. Additionally, it is present in electrical and electronic equipment, specifically in hybrid capacitors, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. It is also associated with household cleaning and consumer products, including soap detergents, tobacco smoke filters, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. The recorded exposure routes for this compound are oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylateChEBI
2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylateChEBI
2-Piperidinoethyl 3-methylflavone-8-carboxylateChEBI
beta-Piperidinoethyl 3-methylflavone-8-carboxylateChEBI
FlavoxatoChEBI
FlavoxatumChEBI
BladurilKegg
2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acidGenerator
2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acidGenerator
2-Piperidinoethyl 3-methylflavone-8-carboxylic acidGenerator
b-Piperidinoethyl 3-methylflavone-8-carboxylateGenerator
b-Piperidinoethyl 3-methylflavone-8-carboxylic acidGenerator
beta-Piperidinoethyl 3-methylflavone-8-carboxylic acidGenerator
Β-piperidinoethyl 3-methylflavone-8-carboxylateGenerator
Β-piperidinoethyl 3-methylflavone-8-carboxylic acidGenerator
Flavoxic acidGenerator
Flavoxate hciHMDB
Ortho brand OF flavoxate hydrochlorideHMDB
UronidHMDB
Byk brand OF flavoxate hydrochlorideHMDB
Hydrochloride, flavoxateHMDB
Shire brand OF flavoxate hydrochlorideHMDB
Flavoxate hydrochlorideHMDB
Pierre fabre brand OF flavoxate hydrochlorideHMDB
Recordati brand OF flavoxate hydrochlorideHMDB
Cahill may roberts brand OF flavoxate hydrochlorideHMDB
Hoechst brand OF flavoxate hydrochlorideHMDB
Negma brand OF flavoxate hydrochlorideHMDB
SpasuretHMDB
UrispasHMDB
Chemical FormulaC24H25NO4
Average Molecular Mass391.460 g/mol
Monoisotopic Mass391.178 g/mol
CAS Registry Number15301-69-6
IUPAC Name2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate
Traditional Nameflavoxate
SMILESCC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
InChI KeySPIUTQOUKAMGCX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavones
Alternative Parents
Substituents
  • Flavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Monocyclic benzene moiety
  • Piperidine
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.015 g/LALOGPS
logP3.65ALOGPS
logP4.24ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)7.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity113.51 m³·mol⁻¹ChemAxon
Polarizability43.39 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01ot-9440000000-61df15b695a5a5f45ed3Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-0549000000-120f63489486931b7e07Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-4985000000-83a666ed139f08bcbd88Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03du-9450000000-333e34520b27539a7dcbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1279000000-07e90c379f3e210717a4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01pc-2194000000-713502a72cb4510c7e7eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001r-3490000000-d5de9d93a88df6343e69Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-49ec7d7143d3c8cee311Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-49ec7d7143d3c8cee311Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004l-0296000000-84da93dec3b4b52ebb1bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-c5072b6146dc45950f0bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-c5072b6146dc45950f0bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-0943000000-b898a47804be8af4d58cNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1104.0Log mg/kg[620:2000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
326UrologicalsHealthcare, pharmaceuticals & veterinary productsNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
Pathways
2 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)153.752
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)69.6751
Click to view 3D structureAlpha-1D adrenergic receptorP25100HumansPredicted (SEA)49.3564
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)56.4407
Click to view 3D structureAlpha-1B adrenergic receptorP35368HumansPredicted (SEA)59.7882
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)85.0114
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)64.8484
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)114.828
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)532.956
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)179.209
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)321.128
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)111.869
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)290.611
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)53.7938
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)168.232
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)227.398
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)97.1558
Click to view 3D structureHistamine H1 receptorP31389Cavia porcellusPredicted (SEA)76.6036
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)100.27
Histamine H4 receptor structureClick to view 3D structureHistamine H4 receptorQ9H3N8HumansPredicted (SEA)83.9993
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)314.044
5-hydroxytryptamine receptor 3A structureClick to view 3D structure5-hydroxytryptamine receptor 3AP46098HumansPredicted (SEA)122.301
Click to view 3D structureSigma intracellular receptor 2Q5U3Y7Rattus norvegicusPredicted (SEA)131.721
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)446.777
Click to view 3D structure5-hydroxytryptamine receptor 4O70528Cavia porcellusPredicted (SEA)50.2906
Concentrations
Not Available
External Links
DrugBank IDDB01148
HMDB IDHMDB0015279
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkFlavoxate
Chemspider ID3237
ChEBI ID5088
PubChem Compound ID3354
Kegg Compound IDC07809
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References