Ligand id: 2770

Name: paclitaxel

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 15
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 221.29
Molecular weight 853.33
XLogP 2.96
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Kawasaki K, Akashi S, Shimazu R, Yoshida T, Miyake K, Nishijima M. (2000)
Mouse toll-like receptor 4.MD-2 complex mediates lipopolysaccharide-mimetic signal transduction by Taxol.
J. Biol. Chem., 275 (4): 2251-4. [PMID:10644670]
2. Ouyang X, Piatnitski EL, Pattaropong V, Chen X, He HY, Kiselyov AS, Velankar A, Kawakami J, Labelle M, Smith 2nd L et al.. (2006)
Oxadiazole derivatives as a novel class of antimitotic agents: Synthesis, inhibition of tubulin polymerization, and activity in tumor cell lines.
Bioorg. Med. Chem. Lett., 16 (5): 1191-6. [PMID:16377187]
3. Synold TW, Dussault I, Forman BM. (2001)
The orphan nuclear receptor SXR coordinately regulates drug metabolism and efflux.
Nat. Med., 7 (5): 584-90. [PMID:11329060]