Basic information about inhibitors

IPAD-DB ID	C00800
Name	(-)-Catechin gallate (CG)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 1 8 O 1 0
Molecular Weight	442.4 g/mol
IUPAC Name	[(2S, 3R)-2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxy-3, 4-dihydro-2H-chromen-3-yl] 3, 4, 5-trihydroxybenzoate
InChI	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7, 19, 21, 23-29H, 8H2/t19-, 21+/m1/s1
InChIKey	LSHVYAFMTMFKBA-CTNGQTDRSA-N
Canonical SMILES	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
PubChem CID	6419835
DrugBank Accession Number	-
CAS Registry Number	130405-40-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42 fibrils
Effects	-
Research Models	Human brain microvascular endothelial cells
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	442.37
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	416.38
Density(Computed by ADMETlab 2.0)	1.062
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	10
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)	-3.91
LogD(Computed by ADMETlab 2.0)	1.625

ADMET properties

logP(Computed by ADMETlab 2.0)	2.244
TPSA(Computed by SwissADME)	177.14
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	7
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)	-7.91

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55