duloxetine

Ligand id: 202

Name: duloxetine

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 49.5
Molecular weight 297.12
XLogP 4.05
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT6 receptor Hs Antagonist Antagonist 6.4 pKi - 1
pKi 6.4 [1]
5-HT2A receptor Hs Antagonist Antagonist 6.3 pKi - 1
pKi 6.3 [1]
5-HT2C receptor Hs Antagonist Antagonist 6.0 pKi - 1
pKi 6.0 [1]
Selectivity at transporters
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
SERT Hs Inhibitor Inhibition 8.3 pKi - 2
pKi 8.3 (Ki 5x10-9 M) [2]
NET Hs Inhibitor Inhibition 8.2 pKi - 3
pKi 8.2 (Ki 5.97x10-9 M) [3]