Basic information about inhibitors

IPAD-DB ID	C01021
Name	(-)-Epigallocatechin 3-Gallate
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 1 8 O 1 1
Molecular Weight	458.4 g/mol
IUPAC Name	[(2R, 3R)-5, 7-dihydroxy-2-(3, 4, 5-trihydroxyphenyl)-3, 4-dihydro-2H-chromen-3-yl] 3, 4, 5-trihydroxybenzoate
InChI	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6, 18, 21, 23-30H, 7H2/t18-, 21-/m1/s1
InChIKey	WMBWREPUVVBILR-WIYYLYMNSA-N
Canonical SMILES	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
PubChem CID	65064
DrugBank Accession Number	DB12116
CAS Registry Number	989-51-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	IAPP
Effects	EGCG inhibits amyloid formation by IAPP in vitro, EGCG disaggregates IAPP amyloid fibrils, EGCG protects INS-1 beta cells against the toxic effects of human IAPP,
Research Models	In vitro, in INS-1 cells
Main Source	Green tea
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	458.37
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	425.17
Density(Computed by ADMETlab 2.0)	1.077
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.805
LogD(Computed by ADMETlab 2.0)	1.058

ADMET properties

logP(Computed by ADMETlab 2.0)	1.862
TPSA(Computed by SwissADME)	197.37
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	-8.27

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17