compound 39a [PMID: 15634016]

Ligand id: 8754

Name: compound 39a [PMID: 15634016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 52.05
Molecular weight 174.08
XLogP 1.27
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Denton TT, Zhang X, Cashman JR. (2005)
5-substituted, 6-substituted, and unsubstituted 3-heteroaromatic pyridine analogues of nicotine as selective inhibitors of cytochrome P-450 2A6.
J. Med. Chem., 48 (1): 224-39. [PMID:15634016]