Ligand id: 4793

Name: gemcitabine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 108.05
Molecular weight 264.08
XLogP -0.77
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Choi MK. (2012)
Variability of gemcitabine accumulation and its relationship to expression of nucleoside transporters in peripheral blood mononuclear cells.
Arch. Pharm. Res., 35 (5): 921-7. [PMID:22644860]
2. Heinemann V, Xu YZ, Chubb S, Sen A, Hertel LW, Grindey GB, Plunkett W. (1990)
Inhibition of ribonucleotide reduction in CCRF-CEM cells by 2',2'-difluorodeoxycytidine.
Mol. Pharmacol., 38 (4): 567-72. [PMID:2233693]
3. Pourquier P, Gioffre C, Kohlhagen G, Urasaki Y, Goldwasser F, Hertel LW, Yu S, Pon RT, Gmeiner WH, Pommier Y. (2002)
Gemcitabine (2',2'-difluoro-2'-deoxycytidine), an antimetabolite that poisons topoisomerase I.
Clin. Cancer Res., 8 (8): 2499-504. [PMID:12171875]