doxepin

Ligand id: 1225

Name: doxepin

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 12.47
Molecular weight 279.16
XLogP 5.11
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

Bioactivity Comments
Doxepin inhibits [3H]QNB binding to muscarinic acetylcholine receptors in bovine brain preparations with a Ki of 40nM [3].
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
H1 receptor Hs Antagonist Antagonist 9.5 – 10.0 pKi - 2
pKi 9.5 – 10.0 [2]
Selectivity at transporters
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
NET Hs Inhibitor Inhibition 7.5 pKi - 1
pKi 7.5 (Ki 2.9x10-8 M) [1]
SERT Hs Inhibitor Inhibition 7.2 pKi - 4
pKi 7.2 (Ki 6.8x10-8 M) [4]