Basic information about inhibitors

IPAD-DB ID	S00016
Name	3-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 9 N 3
Molecular Weight	323.5 g/mol
IUPAC Name	3-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine
InChI	InChI=1S/C21H29N3/c1-2-6-19(7-3-1)16-20-9-14-24(15-10-20)13-5-12-23-18-21-8-4-11-22-17-21/h1-4, 6-8, 11, 17, 20, 23H, 5, 9-10, 12-16, 18H2
InChIKey	CYQPFLVAVHFJMK-UHFFFAOYSA-N
Canonical SMILES	C1CN(CCC1CC2=CC=CC=C2)CCCNCC3=CN=CC=C3
PubChem CID	22676613
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	2.13±1.45nM(AChE), 81.70±3.37nM(BCHE)
Inhibition	88.81±1.56%(inhibition of Aβ1–42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Inhibited acetylcholinesterase(AChE) and butyrylcholinesterase(BCHE) , inhibit self-induced Aβ1-42 aggregation
Research Models	Docking study, kinetic analysis
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	323.48
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	363.274
Density(Computed by ADMETlab 2.0)	0.89
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.444
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.632
LogD(Computed by ADMETlab 2.0)	2.469

ADMET properties

logP(Computed by ADMETlab 2.0)	2.911
TPSA(Computed by SwissADME)	28.16
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	8

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.92

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