Ligand id: 5759

Name: befetupitant

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 45.67
Molecular weight 565.22
XLogP 8.66
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Hoffmann T, Bös M, Stadler H, Schnider P, Hunkeler W, Godel T, Galley G, Ballard TM, Higgins GA, Poli SM et al.. (2006)
Design and synthesis of a novel, achiral class of highly potent and selective, orally active neurokinin-1 receptor antagonists.
Bioorg. Med. Chem. Lett., 16 (5): 1362-5. [PMID:16332435]