Basic information about inhibitors

IPAD-DB ID	C00083
Name	Quercetin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 0 O 7
Molecular Weight	302.23 g/mol
IUPAC Name	2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxychromen-4-one
InChI	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5, 16-19, 21H
InChIKey	REFJWTPEDVJJIY-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
PubChem CID	5280343
DrugBank Accession Number	-
CAS Registry Number	117-39-5

Biological activity data

Ki	-
EC50	-
IC50	15.6 ± 1.3 μM(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
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)	302.24
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	282.767
Density(Computed by ADMETlab 2.0)	1.068
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	7
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)	-3.671
LogD(Computed by ADMETlab 2.0)	1.767

ADMET properties

logP(Computed by ADMETlab 2.0)	1.99
TPSA(Computed by SwissADME)	131.36 Ų
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	5
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)	-7.05 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