paclitaxel

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

Bioactivity Comments
Paclitaxel (taxol) mimics the action of lipopolysaccharide (LPS) in mice but not in humans, by activating a TLR4.MD-2 complex [1].
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Pregnane X receptor Hs Agonist Agonist 5.3 pEC50 - 3
pEC50 5.3 [3]
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TLR4 Mm Agonist Agonist - - - 1
[1]
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
tubulin beta class I Hs Inhibitor Inhibition 8.1 pEC50 - 2
pEC50 8.1 (EC50 9x10-9 M) Mitotic cell cycle arrest in A431 cells [2]