Ligand id: 6817

Name: febuxostat

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 111.45
Molecular weight 316.09
XLogP 2.79
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Khanna S, Burudkar S, Bajaj K, Shah P, Keche A, Ghosh U, Desai A, Srivastava A, Kulkarni-Almeida A, Deshmukh NJ et al.. (2012)
Isocytosine-based inhibitors of xanthine oxidase: design, synthesis, SAR, PK and in vivo efficacy in rat model of hyperuricemia.
Bioorg. Med. Chem. Lett., 22 (24): 7543-6. [PMID:23122864]
2. Okamoto K, Eger BT, Nishino T, Kondo S, Pai EF, Nishino T. (2003)
An extremely potent inhibitor of xanthine oxidoreductase. Crystal structure of the enzyme-inhibitor complex and mechanism of inhibition.
J. Biol. Chem., 278 (3): 1848-55. [PMID:12421831]