Detailed Information for C00625

Basic information about inhibitors

IPAD-DB ID C00625
Name Coumarin
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 9 H 6 O 2
Molecular Weight 146.14g/mol
IUPAC Name chromen-2-one
InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Canonical SMILES C1=CC=C2C(=C1)C=CC(=O)O2
PubChem CID 323
DrugBank Accession Number -
CAS Registry Number 91-64-5

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects -
Research Models Molecular docking
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 146.14
Hac(Computed by SwissADME) 11
Volume(Computed by ADMETlab 2.0) 151.506
Density(Computed by ADMETlab 2.0) 0.964
nRing(Computed by ADMETlab 2.0) 2
MaxRing(Computed by ADMETlab 2.0) 10
nHet(Computed by ADMETlab 2.0) 2
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 12
Flexibility(Computed by ADMETlab 2.0) 0
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -2.019
LogD(Computed by ADMETlab 2.0) 1.506

ADMET properties

logP(Computed by ADMETlab 2.0) 1.79
TPSA(Computed by SwissADME) 30.21 Ų
Hbond Acceptor(Computed by SwissADME) 2
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 0

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
BBB(blood-brain barrier) Permeant(Computed by SwissADME) Yes
P-gp Substrate(Computed by SwissADME) No
CYP1A2 Inhibitor(Computed by SwissADME) No
CYP2C19 Inhibitor(Computed by SwissADME) No
CYP2C9 Inhibitor(Computed by SwissADME) No
CYP2D6 Inhibitor(Computed by SwissADME) No
CYP3A4 Inhibitor(Computed by SwissADME) No
log Kp(Skin Permeation)(Computed by SwissADME) -6.37 cm/s

Druglikeness

Lipinski(Computed by SwissADME) Yes, 0 violation
Ghose(Computed by SwissADME) No, 2 violations: MW<160, #atoms<20
Veber(Computed by SwissADME) Yes
Egan(Computed by SwissADME) Yes
Muegge(Computed by SwissADME) No, 1 violation: MW<200
Bioavailability Score(Computed by SwissADME) 0.55