Detailed Information for D00347

Basic information about inhibitors

IPAD-DB ID D00347
Name 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
Category Drugs
2D Structure
3D Structure
Molecular Formula C 1 9 H 1 7 N O 3
Molecular Weight 307.3
IUPAC Name 2-morpholin-4-yl-8-phenylchromen-4-one
InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKey CZQHHVNHHHRRDU-UHFFFAOYSA-N
Canonical SMILES C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
PubChem CID 3973
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) 307.34
Hac(Computed by SwissADME) 23
Volume(Computed by ADMETlab 2.0) 319.23
Density(Computed by ADMETlab 2.0) 0.962
nRing(Computed by ADMETlab 2.0) 4
MaxRing(Computed by ADMETlab 2.0) 4
nHet(Computed by ADMETlab 2.0) 4
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 24
Flexibility(Computed by ADMETlab 2.0) 0.083
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -4.784
LogD(Computed by ADMETlab 2.0) 3.143

ADMET properties

logP(Computed by ADMETlab 2.0) 3.563
TPSA(Computed by SwissADME) 42.68
Hbond Acceptor(Computed by SwissADME) 3
Hbond Donor(Computed by SwissADME) 0
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) Yes
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) -5.95

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