Ligand id: 7200

Name: ibutilide

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 78.02
Molecular weight 384.24
XLogP 4.82
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Keserü GM. (2003)
Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods.
Bioorg. Med. Chem. Lett., 13 (16): 2773-5. [PMID:12873512]
2. Perry M, de Groot MJ, Helliwell R, Leishman D, Tristani-Firouzi M, Sanguinetti MC, Mitcheson J. (2004)
Structural determinants of HERG channel block by clofilium and ibutilide.
Mol. Pharmacol., 66 (2): 240-9. [PMID:15266014]