dicumarol   Click here for help

GtoPdb Ligand ID: 6808

Synonyms: bishydroxycoumarin | Melitoxin®
Approved drug
dicumarol is an approved drug (FDA (1944))
Compound class: Synthetic organic
Comment: Vitamin K epoxide reductase complex subunit 1 isoform 1 inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 100.88
Molecular weight 336.06
XLogP 4.22
No. Lipinski's rules broken 0
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Canonical SMILES O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O
Isomeric SMILES O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O
InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
vitamin K epoxide reductase complex subunit 1 Primary target of this compound Hs Inhibitor Inhibition - - - 1