obeticholic acid

Ligand id: 3435

Name: obeticholic acid

Structure and Physico-chemical Properties

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

1. Chawla A, Repa JJ, Evans RM, Mangelsdorf DJ. (2001)
Nuclear receptors and lipid physiology: opening the X-files.
Science, 294 (5548): 1866-70. [PMID:11729302]
2. Makishima M, Okamoto AY, Repa JJ, Tu H, Learned RM, Luk A, Hull MV, Lustig KD, Mangelsdorf DJ, Shan B. (1999)
Identification of a nuclear receptor for bile acids.
Science, 284 (5418): 1362-5. [PMID:10334992]
3. Pellicciari R, Fiorucci S, Camaioni E, Clerici C, Costantino G, Maloney PR, Morelli A, Parks DJ, Willson TM. (2002)
6alpha-ethyl-chenodeoxycholic acid (6-ECDCA), a potent and selective FXR agonist endowed with anticholestatic activity.
J. Med. Chem., 45 (17): 3569-72. [PMID:12166927]