Basic information about inhibitors

IPAD-DB ID	C00620
Name	TF3
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 3 H 2 6 N 4 O 3 S
Molecular Weight	438.5 g/mol
IUPAC Name	1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
InChI	InChI=1S/C23H26N4O3S/c1-4-21-24-25-23(27(21)18-8-6-5-7-9-18)31-15-22(28)26-11-10-16-12-19(29-2)20(30-3)13-17(16)14-26/h5-9,12-13H,4,10-11,14-15H2,1-3H3
InChIKey	KLPVMCSJFDALCE-UHFFFAOYSA-N
Canonical SMILES	CCC1=NN=C(N1C2=CC=CC=C2)SCC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC
PubChem CID	17137252
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Inhibit Aβ fibril formation, reduce the toxicity of Aβ aggregates, modulate the assembly of α-Syn fibrils
Research Models	Kinetic study, docking study, in vitro, in PC12 cell
Main Source	Black tea
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	438.54
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	437.277
Density(Computed by ADMETlab 2.0)	1.002
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.348
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.218
LogD(Computed by ADMETlab 2.0)	2.587

ADMET properties

logP(Computed by ADMETlab 2.0)	2.4
TPSA(Computed by SwissADME)	94.78
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.31

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