obeticholic acid

Ligand Id: 3435
Ligand name obeticholic acid

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 77.76
Molecular weight 420.32
XLogP 7.04
No. Lipinski's rules broken 1

Molecular properties generated using the CDK


Classification
Compound class Synthetic organic
IUPAC Name
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
International Nonproprietary Names
INN number INN
9084 obeticholic acid
Synonyms
6-ECDCA
6-ethylchenodeoxycholic acid
INT-747
INT747
OCA
Database Links
CAS Registry No. 459789-99-2
ChEMBL Ligand CHEMBL566315
PubChem CID 447715
Search Google for chemical match using the InChIKey ZXERDUOLZKYMJM-ZWECCWDJSA-N
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