Basic information about inhibitors

IPAD-DB ID	C00053
Name	Exifone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 0 O 7
Molecular Weight	278.21g/mol
IUPAC Name	(2, 3, 4-trihydroxyphenyl)-(3, 4, 5-trihydroxyphenyl)methanone
InChI	InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4, 14-16, 18-20H
InChIKey	XEDWWPGWIXPVRQ-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
PubChem CID	40399
DrugBank Accession Number	-
CAS Registry Number	52479-85-3, 72841-23-7

Biological activity data

Ki	-
EC50	-
IC50	0.7 μM(Aβ ), 3.3 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)	278.21
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	259.368
Density(Computed by ADMETlab 2.0)	1.072
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	7
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)	-2.021
LogD(Computed by ADMETlab 2.0)	0.096

ADMET properties

logP(Computed by ADMETlab 2.0)	1.15
TPSA(Computed by SwissADME)	138.45 Ų
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	6
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)	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)	-5.70 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: NHorOH>5
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 1 violation: H-don>5
Bioavailability Score(Computed by SwissADME)	0.55