Basic information about inhibitors

IPAD-DB ID	C00679
Name	(-)-Gallocatechin (GC)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 4 O 7
Molecular Weight	306.27 g/mol
IUPAC Name	(2S, 3R)-2-(3, 4, 5-trihydroxyphenyl)-3, 4-dihydro-2H-chromene-3, 5, 7-triol
InChI	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4, 12, 15-21H, 5H2/t12-, 15+/m1/s1
InChIKey	XMOCLSLCDHWDHP-DOMZBBRYSA-N
Canonical SMILES	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
PubChem CID	9882981
DrugBank Accession Number	-
CAS Registry Number	3371-27-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40 fibrils
Effects	-
Research Models	Human brain microvascular endothelial cells
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	306.27
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	288.04
Density(Computed by ADMETlab 2.0)	1.063
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)	17
Flexibility(Computed by ADMETlab 2.0)	0.059
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-2.88
LogD(Computed by ADMETlab 2.0)	0.905

ADMET properties

logP(Computed by ADMETlab 2.0)	0.736
TPSA(Computed by SwissADME)	130.61
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)

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)	-8.17

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55