Basic information about inhibitors

IPAD-DB ID	C00139
Name	2, 3, 4, 2′, 4′-Pentahydroxy benzophenone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 0 O 6
Molecular Weight	262.21 g/mol
IUPAC Name	(2, 4-dihydroxyphenyl)(2, 3, 4-trihydroxyphenyl)methanone
InChI	InChI=1S/C13H10O6/c14-6-1-2-7(10(16)5-6)11(17)8-3-4-9(15)13(19)12(8)18/h1-5, 14-16, 18-19H
InChIKey	GBQZZLQKUYLGFT-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C1O)O)C(=O)C2=C(C(=C(C=C2)O)O)O
PubChem CID	2749721
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	2.8 μM(Aβ ), 2.4 μM(Tau filaments)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	In vitro, Escherichia coli BL21(DE3)
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	262.21
Hac(Computed by SwissADME)	19
Volume(Computed by ADMETlab 2.0)	250.577
Density(Computed by ADMETlab 2.0)	1.046
nRing(Computed by ADMETlab 2.0)	2
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)	13
Flexibility(Computed by ADMETlab 2.0)	0.154
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.453
LogD(Computed by ADMETlab 2.0)	1.067

ADMET properties

logP(Computed by ADMETlab 2.0)	1.45
TPSA(Computed by SwissADME)	118.22 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	5
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)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.06 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