Detailed Information for D00339

Basic information about inhibitors

IPAD-DB ID D00339
Name 2-(2-amino-3-methoxyphenyl)-4H-1-benzopyran-4-one
Category Drugs
2D Structure
3D Structure
Molecular Formula C 1 6 H 1 3 N O 3
Molecular Weight 267.28
IUPAC Name 2-(2-amino-3-methoxyphenyl)chromen-4-one
InChI InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
InChIKey QFWCYNPOPKQOKV-UHFFFAOYSA-N
Canonical SMILES COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2
PubChem CID 4713
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

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

Physicochemical properties

Molecular Weight(Computed by SwissADME) 267.28
Hac(Computed by SwissADME) 20
Volume(Computed by ADMETlab 2.0) 275.899
Density(Computed by ADMETlab 2.0) 0.968
nRing(Computed by ADMETlab 2.0) 3
MaxRing(Computed by ADMETlab 2.0) 10
nHet(Computed by ADMETlab 2.0) 4
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 18
Flexibility(Computed by ADMETlab 2.0) 0.111
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -4.853
LogD(Computed by ADMETlab 2.0) 2.94

ADMET properties

logP(Computed by ADMETlab 2.0) 3.227
TPSA(Computed by SwissADME) 65.46
Hbond Acceptor(Computed by SwissADME) 3
Hbond Donor(Computed by SwissADME) 1
Rotatable Bonds(Computed by SwissADME) 2

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) Yes
CYP2C19 Inhibitor(Computed by SwissADME) Yes
CYP2C9 Inhibitor(Computed by SwissADME) Yes
CYP2D6 Inhibitor(Computed by SwissADME) Yes
CYP3A4 Inhibitor(Computed by SwissADME) Yes
log Kp(Skin Permeation)(Computed by SwissADME) -5.91

Druglikeness

Lipinski(Computed by SwissADME) 0
Ghose(Computed by SwissADME) 0
Veber(Computed by SwissADME) 0
Egan(Computed by SwissADME) 0
Muegge(Computed by SwissADME) 0
Bioavailability Score(Computed by SwissADME) 0.55