Basic information about inhibitors

IPAD-DB ID	D00018
Name	Catechin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 4 O 6
Molecular Weight	290.27 g/mol
IUPAC Name	(2R,3S)-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+/m0/s1
InChIKey	PFTAWBLQPZVEMU-DZGCQCFKSA-N
Canonical SMILES	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
PubChem CID	9064
DrugBank Accession Number	DB14086
CAS Registry Number	7295-85-4

Biological activity data

Ki	-
EC50	-
IC50	2.9μM (Aβ1-40), 5.3μM (Aβ1-42)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Protective synergistic effects against the cytotoxicity of β-amyloid1-41
Research Models
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