Basic information about inhibitors

IPAD-DB ID	C00035
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	0.24 μM(fAβ(1–40) Formation), 0.72 μM(fAβ(1–42) Formation), 0.25 μM(fAβ(1–40) Extension), 0.12 μM(fAβ(1–42) Extension), 2.1 μM(fAβ(1–40) Destabilization), 0.73 μM(fAβ(1–42) Destabilization)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	-
Research Models	Human embryonic kidney (HEK) 293 cells
Main Source	-
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
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

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