duloxetine

Ligand id: 202

Name: duloxetine

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Structure and Physico-chemical Properties

2D Structure
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 5.83
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units 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 Affinity Units 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]