ContaminantDB: Flavoxate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:25:29 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022247

Identification

Common Name

Flavoxate

Class

Small Molecule

Description

A drug that has been used in various urinary syndromes and as an antispasmodic. Its therapeutic usefulness and its mechanism of action are not clear. It may have local anesthetic activity and direct relaxing effects on smooth muscle as well as some activity as a muscarinic antagonist.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate	ChEBI
2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate	ChEBI
2-Piperidinoethyl 3-methylflavone-8-carboxylate	ChEBI
beta-Piperidinoethyl 3-methylflavone-8-carboxylate	ChEBI
Flavoxato	ChEBI
Flavoxatum	ChEBI
Bladuril	Kegg
2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid	Generator
2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid	Generator
2-Piperidinoethyl 3-methylflavone-8-carboxylic acid	Generator
b-Piperidinoethyl 3-methylflavone-8-carboxylate	Generator
b-Piperidinoethyl 3-methylflavone-8-carboxylic acid	Generator
beta-Piperidinoethyl 3-methylflavone-8-carboxylic acid	Generator
Β-piperidinoethyl 3-methylflavone-8-carboxylate	Generator
Β-piperidinoethyl 3-methylflavone-8-carboxylic acid	Generator
Flavoxic acid	Generator
Flavoxate hci	HMDB
Ortho brand OF flavoxate hydrochloride	HMDB
Uronid	HMDB
Byk brand OF flavoxate hydrochloride	HMDB
Hydrochloride, flavoxate	HMDB
Shire brand OF flavoxate hydrochloride	HMDB
Flavoxate hydrochloride	HMDB
Pierre fabre brand OF flavoxate hydrochloride	HMDB
Recordati brand OF flavoxate hydrochloride	HMDB
Cahill may roberts brand OF flavoxate hydrochloride	HMDB
Hoechst brand OF flavoxate hydrochloride	HMDB
Negma brand OF flavoxate hydrochloride	HMDB
Spasuret	HMDB
Urispas	HMDB

Chemical Formula

C₂₄H₂₅NO₄

Average Molecular Mass

391.460 g/mol

Monoisotopic Mass

391.178 g/mol

CAS Registry Number

15301-69-6

IUPAC Name

2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate

Traditional Name

flavoxate

SMILES

CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=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 Key

SPIUTQOUKAMGCX-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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

piperidines (CHEBI:5088 )
tertiary amino compound (CHEBI:5088 )
carboxylic ester (CHEBI:5088 )
flavones (CHEBI:5088 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.65	ALOGPS
logP	4.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	7.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.51 m³·mol⁻¹	ChemAxon
Polarizability	43.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9440000000-61df15b695a5a5f45ed3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0549000000-120f63489486931b7e07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4985000000-83a666ed139f08bcbd88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03du-9450000000-333e34520b27539a7dcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1279000000-07e90c379f3e210717a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01pc-2194000000-713502a72cb4510c7e7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-3490000000-d5de9d93a88df6343e69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-49ec7d7143d3c8cee311	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-49ec7d7143d3c8cee311	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-0296000000-84da93dec3b4b52ebb1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-c5072b6146dc45950f0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-c5072b6146dc45950f0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-0943000000-b898a47804be8af4d58c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01148

HMDB ID

HMDB0015279

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Flavoxate (CHEM022247)

Structure for CHEM022247: Flavoxate