Detailed Information for C00019

Basic information about inhibitors

IPAD-DB ID C00019
Name Apigenin
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 1 5 H 1 0 O 5
Molecular Weight 270.24 g/mol
IUPAC Name 5, 7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7, 16-18H
InChIKey KZNIFHPLKGYRTM-UHFFFAOYSA-N
Canonical SMILES C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
PubChem CID 5280443
DrugBank Accession Number -
CAS Registry Number 520-36-5

Biological activity data

Ki -
EC50 -
IC50 >40 μM(Aβ ), >200 μM(Tau filaments)
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects -
Research Models In vitro, Escherichia coli BL21(DE3)
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 270.24
Hac(Computed by SwissADME) 20
Volume(Computed by ADMETlab 2.0) 265.186
Density(Computed by ADMETlab 2.0) 1.018
nRing(Computed by ADMETlab 2.0) 3
MaxRing(Computed by ADMETlab 2.0) 10
nHet(Computed by ADMETlab 2.0) 5
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 18
Flexibility(Computed by ADMETlab 2.0) 0.056
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -3.606
LogD(Computed by ADMETlab 2.0) 2.704

ADMET properties

logP(Computed by ADMETlab 2.0) 3.307
TPSA(Computed by SwissADME) 90.9
Hbond Acceptor(Computed by SwissADME) 5
Hbond Donor(Computed by SwissADME) 3
Rotatable Bonds(Computed by SwissADME) 1

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
BBB(blood-brain barrier) Permeant(Computed by SwissADME) No
P-gp Substrate(Computed by SwissADME) No
CYP1A2 Inhibitor(Computed by SwissADME) Yes
CYP2C19 Inhibitor(Computed by SwissADME) No
CYP2C9 Inhibitor(Computed by SwissADME) No
CYP2D6 Inhibitor(Computed by SwissADME) Yes
CYP3A4 Inhibitor(Computed by SwissADME) Yes
log Kp(Skin Permeation)(Computed by SwissADME) -5.8

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