Basic information about inhibitors

IPAD-DB ID	C01368
Name	Resveratrol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 2 O 3
Molecular Weight	228.24g/mol
IUPAC Name	5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1, 3-diol
InChI	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9, 15-17H/b2-1+
InChIKey	LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Canonical SMILES	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
PubChem CID	445154
DrugBank Accession Number	DB02709
CAS Registry Number	501-36-0

Biological activity data

Ki	-
EC50	-
IC50	11.35 ± 1.3μM(Aβ1–42), 21.34 ± 1.1μM(BACE1), 357.8 ± 18.43μM(ACHE), >50μM(MAOB)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	IC50=16.92 ± 0.8μM(DPPH)
Metal Chelating	-
BBB(blood-brain barrier)	PASS
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In vitro, Molecular docking, molecular dynamics (MD) simulations
Main Source	From Morus macroura fruit and M. macroura leaf
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	228.24
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	241.503
Density(Computed by ADMETlab 2.0)	0.944
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
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)	-2.273
LogD(Computed by ADMETlab 2.0)	3.363

ADMET properties

logP(Computed by ADMETlab 2.0)	2.97
TPSA(Computed by SwissADME)	60.69 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.85 cm/s

Druglikeness

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