Basic information about inhibitors

IPAD-DB ID	S01268
Name	1-(3-(benzyloxy)-2-methylphenyl)piperazine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 2 2 N 2 O
Molecular Weight	282.4 g/mol
IUPAC Name	1-(2-methyl-3-phenylmethoxyphenyl)piperazine
InChI	InChI=1S/C18H22N2O/c1-15-17(20-12-10-19-11-13-20)8-5-9-18(15)21-14-16-6-3-2-4-7-16/h2-9, 19H, 10-14H2, 1H3
InChIKey	LLKMJMQVKKJDAT-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=CC=C1OCC2=CC=CC=C2)N3CCNCC3
PubChem CID	25263303
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	0.003±0.0002 μM(5-HT6R)
EC50
IC50	12 nM(hAChE), 29 nM(hBCHE)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Acetylcholinesterase (AChE)
Effects	(1)Kb value:0.007±0.0002 μM(h5-HT6R ),
Research Models	In silico and in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	282.38
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	309.18
Density(Computed by ADMETlab 2.0)	0.913
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)	0.222
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.876
LogD(Computed by ADMETlab 2.0)	3.478

ADMET properties

logP(Computed by ADMETlab 2.0)	3.691
TPSA(Computed by SwissADME)	24.5
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)	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)	-5.74

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