oxybutynin   

GtoPdb Ligand ID: 359

Synonyms: Cystrin® | Ditropan® | oxybutynin chloride
oxybutynin is an approved drug (FDA (1975), EMA (2004))
Compound class: Synthetic organic
Comment: Oxybutynin is a racemic mixture of stereoisomers. We show the non-chiral molecule to represent the mixture. PubChem lists all 3 isomers here.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 49.77
Molecular weight 357.23
XLogP 4.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC
Isomeric SMILES CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC
InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
InChI Key XIQVNETUBQGFHX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1975), EMA (2004))
IUPAC Name
4-diethylaminobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
International Nonproprietary Names
INN number INN
1354 oxybutynin
Synonyms
Cystrin® | Ditropan® | oxybutynin chloride
Database Links
BindingDB Ligand 50165019
CAS Registry No. 5633-20-5 (source: ChEBI)
ChEBI CHEBI:7856
ChEMBL Ligand CHEMBL1231
DrugBank Ligand DB01062
DrugCentral Ligand 2028
GtoPdb PubChem SID 135650784
PubChem CID 4634
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Wikipedia Oxybutynin