Basic information about inhibitors

IPAD-DB ID	S00013
Name	2-(4-methylpiperidin-1-yl)-N-(naphth-1-ylmethyl)pyrimidin-4-amine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 4 N 4
Molecular Weight	332.4 g/mol
IUPAC Name	2-(4-methylpiperidin-1-yl)-N-(naphthalen-1-ylmethyl)pyrimidin-4-amine
InChI	InChI=1S/C21H24N4/c1-16-10-13-25(14-11-16)21-22-12-9-20(24-21)23-15-18-7-4-6-17-5-2-3-8-19(17)18/h2-9, 12, 16H, 10-11, 13-15H2, 1H3, (H, 22, 23, 24)
InChIKey	NWKKJIKRNYNBQW-UHFFFAOYSA-N
Canonical SMILES	CC1CCN(CC1)C2=NC=CC(=N2)NCC3=CC=CC4=CC=CC=C43
PubChem CID	54587308
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	2.2 μM(BCHE)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	The effective BCHE inhibitor
Research Models	Docking study
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	332.44
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	360.442
Density(Computed by ADMETlab 2.0)	0.922
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.125
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.613
LogD(Computed by ADMETlab 2.0)	4.333

ADMET properties

logP(Computed by ADMETlab 2.0)	5.09
TPSA(Computed by SwissADME)	41.05
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
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)	-4.78

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