Basic information about inhibitors

IPAD-DB ID	C00021
Name	(-)-Epicatechin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 4 O 6
Molecular Weight	290.27 g/mol
IUPAC Name	(2R, 3R)-2-(3, 4-dihydroxyphenyl)-3, 4-dihydro-2H-chromene-3, 5, 7-triol
InChI	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5, 13, 15-20H, 6H2/t13-, 15-/m1/s1
InChIKey	PFTAWBLQPZVEMU-UKRRQHHQSA-N
Canonical SMILES	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
PubChem CID	72276
DrugBank Accession Number	DB12039
CAS Registry Number	17334-50-8

Biological activity data

Ki	-
EC50	-
IC50	>40 μM(Aβ ), >200 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)	290.27
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	279.249
Density(Computed by ADMETlab 2.0)	1.039
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	6
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)	-2.99
LogD(Computed by ADMETlab 2.0)	1.618

ADMET properties

logP(Computed by ADMETlab 2.0)	1.142
TPSA(Computed by SwissADME)	110.38
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	-7.82

Druglikeness

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