Basic information about inhibitors

IPAD-DB ID	C00149
Name	Oxyresveratrol (9)
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, 3-diol
InChI	InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8, 15-18H/b2-1+
InChIKey	PDHAOJSHSJQANO-OWOJBTEDSA-N
Canonical SMILES	C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O
PubChem CID	5281717
DrugBank Accession Number	-
CAS Registry Number	29700-22-9

Biological activity data

Ki	-
EC50	-
IC50	2.95 ± 0.01 μM(BChE)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Artocarpus lakoocha
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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)	-2.181
LogD(Computed by ADMETlab 2.0)	3.156

ADMET properties

logP(Computed by ADMETlab 2.0)	2.68
TPSA(Computed by SwissADME)	80.92 Ų
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)	-6.45 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