Basic information about inhibitors

IPAD-DB ID	C00810
Name	Epigallocatechin-3-gallate（EGCG）
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(=C6)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	Aβ17-36
Effects	(1) Redirect Aβ(17–36) from a fibrillar aggregate to an unstructured oligomer, (2)the inhibition effect of EGCG is specific to the peptide sequence,
Research Models	Discontinuous molecular dynamics
Main Source	Green and white tea, with smaller amounts occurring in black tea.
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	0
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	0
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