Basic information about inhibitors

IPAD-DB ID	C00206
Name	(-)-Epicatechin 3-galiate
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	(2R, 3R)-2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxychroman-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-TZIWHRDSSA-N
Canonical SMILES	OC1=CC2=C(C[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H](C4=CC(O)=C(O)C=C4)O2)C(O)=C1
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	3.0 μM(Aβ ), 1.8 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)	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)	-4.013
LogD(Computed by ADMETlab 2.0)	1.214

ADMET properties

logP(Computed by ADMETlab 2.0)	2.374
TPSA(Computed by SwissADME)	177.14
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	4

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