Basic information about inhibitors

IPAD-DB ID	S01278
Name	2-(4-(4-methylpiperidin-1-yl)phenyl)-1H-benzo[d]imidazole
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 1 N 3
Molecular Weight	291.4 g/mol
IUPAC Name	2-[4-(4-methylpiperidin-1-yl)phenyl]-1H-benzimidazole
InChI	InChI=1S/C19H21N3/c1-14-10-12-22(13-11-14)16-8-6-15(7-9-16)19-20-17-4-2-3-5-18(17)21-19/h2-9, 14H, 10-13H2, 1H3, (H, 20, 21)
InChIKey	GMJLEDYTNYAHQR-UHFFFAOYSA-N
Canonical SMILES	CC1CCN(CC1)C2=CC=C(C=C2)C3=NC4=CC=CC=C4N3
PubChem CID	129883878
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	>5000 μM(AChE), 39.56±1.18 μM(BChE)
Inhibition	67.78±0.16%(Aβ1–40 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-40
Effects	Not only inhibited the Aβ1–40 aggregation but also demonstrated significant neuroprotection against H2O2-induced and Aβ1–40-induced cell death
Research Models	In SH-SY5Y cells, Docking studies, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	291.39
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	317.489
Density(Computed by ADMETlab 2.0)	0.917
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.091
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.068
LogD(Computed by ADMETlab 2.0)	4.404

ADMET properties

logP(Computed by ADMETlab 2.0)	4.96
TPSA(Computed by SwissADME)	31.92
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	2

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)	No
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