Detailed Information for C00521

Basic information about inhibitors

IPAD-DB ID C00521
Name Piceatannol
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 1 4 H 1 2 O 4
Molecular Weight 244.24g/mol
IUPAC Name 4-[(E)-2-(3, 5-dihydroxyphenyl)ethenyl]benzene-1, 2-diol
InChI InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8, 15-18H/b2-1+
InChIKey CDRPUGZCRXZLFL-OWOJBTEDSA-N
Canonical SMILES C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O
PubChem CID 667639
DrugBank Accession Number -
CAS Registry Number 10083-24-6, 4339-71-3

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition 25 ± 9%(Aβ fibril)
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects -
Research Models -
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 244.24
Hac(Computed by SwissADME) 18
Volume(Computed by ADMETlab 2.0) 250.293
Density(Computed by ADMETlab 2.0) 0.975
nRing(Computed by ADMETlab 2.0) 2
MaxRing(Computed by ADMETlab 2.0) 6
nHet(Computed by ADMETlab 2.0) 4
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 13
Flexibility(Computed by ADMETlab 2.0) 0.154
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -2.099
LogD(Computed by ADMETlab 2.0) 3.103

ADMET properties

logP(Computed by ADMETlab 2.0) 2.683
TPSA(Computed by SwissADME) 80.92
Hbond Acceptor(Computed by SwissADME) 4
Hbond Donor(Computed by SwissADME) 4
Rotatable Bonds(Computed by SwissADME) 2

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) Yes
CYP2D6 Inhibitor(Computed by SwissADME) No
CYP3A4 Inhibitor(Computed by SwissADME) Yes
log Kp(Skin Permeation)(Computed by SwissADME) -5.76

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