Detailed Information for S01269

Basic information about inhibitors

IPAD-DB ID S01269
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 Aβ1-42
Effects (1)Kb value:0.007±0.0002 μM(h5-HT6R ),
Research Models In silico and in vitro
Ref. Link

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