Ligand id: 7640

Name: simotinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 77.97
Molecular weight 500.16
XLogP 3.18
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. He L, Li S, Xie F, Cheng Z, Ran L, Liu X, Yu P. (2014)
LC-ESI-MS/MS determination of simotinib, a novel epidermal growth factor receptor tyrosine kinase inhibitor: application to a pharmacokinetic study.
J. Chromatogr. B Analyt. Technol. Biomed. Life Sci., 947-948: 168-72. [PMID:24440798]
2. Zhu Q, Liu Z, Li P, Cheng Z. (2014)
Drug interaction studies reveal that simotinib upregulates intestinal absorption by increasing the paracellular permeability of intestinal epithelial cells.
Drug Metab. Pharmacokinet., 29 (4): 317-24. [PMID:24522198]