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	Aβ
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