Basic information about inhibitors

IPAD-DB ID	C00182
Name	2, 2′-Dihydroxybenzophenone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 0 O 3
Molecular Weight	214.22g/mol
IUPAC Name	bis(2-hydroxyphenyl)methanone
InChI	InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8, 14-15H
InChIKey	YIYBRXKMQFDHSM-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C(=C1)C(=O)C2=CC=CC=C2O)O
PubChem CID	70038
DrugBank Accession Number	-
CAS Registry Number	835-11-0

Biological activity data

Ki	-
EC50	-
IC50	244.16 ± 78.04 μM(Aβ42 oligomers)
Inhibition	126 ± 22%（Aβ42 fibril）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 oligomers  and fibrils
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	214.22
Hac(Computed by SwissADME)	16
Volume(Computed by ADMETlab 2.0)	224.207
Density(Computed by ADMETlab 2.0)	0.955
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
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)	-3.272
LogD(Computed by ADMETlab 2.0)	2.878

ADMET properties

logP(Computed by ADMETlab 2.0)	2.33
TPSA(Computed by SwissADME)	57.53 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
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)	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)	-8.09 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