cocaine

Ligand id: 2286

Name: cocaine

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 55.84
Molecular weight 303.15
XLogP 2.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT3A Hs Antagonist Antagonist 5.1 – 5.4 pKi - 1,3
pKi 5.1 – 5.4 [1,3]
5-HT3AB Hs Antagonist Antagonist 4.8 pKi - 1
pKi 4.8 [1]
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
DAT Rn Inhibitor Inhibition 7.1 pIC50 - 2
pIC50 7.1 (IC50 8.91x10-8 M) [2]
Ligand mentioned in the following text fields