Ligand id: 5758

Name: casopitant

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 47.1
Molecular weight 616.26
XLogP 7.02
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Huang SC, Korlipara VL. (2010)
Neurokinin-1 receptor antagonists: a comprehensive patent survey.
Expert Opin Ther Pat, 20 (8): 1019-45. [PMID:20533894]
2. Trist DG, Ratti E, Bye A. (2013)
Why receptor reserve matters for neurokinin1 (NK1) receptor antagonists.
J. Recept. Signal Transduct. Res., 33 (6): 333-7. [PMID:24106886]