Ligand id: 6647

Name: entacapone

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 127.7
Molecular weight 305.1
XLogP 2.43
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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

Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Catechol-O-methyltransferase Hs Inhibitor Inhibition 8.7 – 9.5 pKi - 1
pKi 9.5 (Ki 3x10-10 M) soluble enzyme [1]
Description: soluble enzyme
pKi 8.7 (Ki 2x10-9 M) membrane-bound enzyme [1]
Description: membrane-bound enzyme