flavoxate   Click here for help

GtoPdb Ligand ID: 7187

Synonyms: Urispas® | W-61
Approved drug
flavoxate is an approved drug (FDA (1970))
Compound class: Synthetic organic
Comment: Marketed formulations may contain flavoxate hydrochloride (PubChem CID 441345).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 59.75
Molecular weight 391.18
XLogP 5.76
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1
Isomeric SMILES O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1
InChI 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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1970))
IUPAC Name Click here for help
2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate
International Nonproprietary Names Click here for help
INN number INN
1929 flavoxate
Synonyms Click here for help
Urispas® | W-61
Database Links Click here for help
CAS Registry No. 15301-69-6
ChEMBL Ligand CHEMBL1493
DrugBank Ligand DB01148
DrugCentral Ligand 1175
GtoPdb PubChem SID 178103762
PubChem CID 3354
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Wikipedia Flavoxate