Ligand id: 6381

Name: ximelagatran

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 146.35
Molecular weight 473.26
XLogP 2.39
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Gustafsson D, Nyström J, Carlsson S, Bredberg U, Eriksson U, Gyzander E, Elg M, Antonsson T, Hoffmann K, Ungell A et al.. (2001)
The direct thrombin inhibitor melagatran and its oral prodrug H 376/95: intestinal absorption properties, biochemical and pharmacodynamic effects.
Thromb. Res., 101 (3): 171-81. [PMID:11228340]