Basic information about inhibitors

IPAD-DB ID	S01252
Name	AY1511
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 4 O 6
Molecular Weight	314.29 g/mol
IUPAC Name	2-(2, 5-dihydroxyphenyl)-6-(3, 4-dihydroxyphenyl)-2, 3-dihydropyran-4-one
InChI	InChI=1S/C17H14O6/c18-10-2-4-13(20)12(6-10)17-8-11(19)7-16(23-17)9-1-3-14(21)15(22)5-9/h1-7, 17-18, 20-22H, 8H2
InChIKey	YUGCZGBBJCEDLQ-UHFFFAOYSA-N
Canonical SMILES	C1C(OC(=CC1=O)C2=CC(=C(C=C2)O)O)C3=C(C=CC(=C3)O)O
PubChem CID	162656887
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition	76%(Aβ1-42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	Exhibit potent anti-amyloid β aggregation activity, sufficient water solubility, and low cytotoxicity
Research Models	In PC12 cells, docking study
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	314.29
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	308.569
Density(Computed by ADMETlab 2.0)	1.018
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.105
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.29
LogD(Computed by ADMETlab 2.0)	2.204

ADMET properties

logP(Computed by ADMETlab 2.0)	2.035
TPSA(Computed by SwissADME)	107.22
Hbond Acceptor(Computed by SwissADME)	6
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)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.01

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)	0.56