Detailed Information for D01017

Basic information about inhibitors

IPAD-DB ID D01017
Name 6-methyl-2-(phenylethynyl)pyridine
Category Drugs
2D Structure
3D Structure
Molecular Formula C 1 4 H 1 1 N
Molecular Weight 193.24
IUPAC Name 2-methyl-6-(2-phenylethynyl)pyridine
InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
InChIKey NEWKHUASLBMWRE-UHFFFAOYSA-N
Canonical SMILES CC1=NC(=CC=C1)C#CC2=CC=CC=C2
PubChem CID 3025961
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Acetylcholinesterase (AChE)
Effects -
Research Models -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 193.24
Hac(Computed by SwissADME) 15
Volume(Computed by ADMETlab 2.0) 223.492
Density(Computed by ADMETlab 2.0) 0.864
nRing(Computed by ADMETlab 2.0) 2
MaxRing(Computed by ADMETlab 2.0) 2
nHet(Computed by ADMETlab 2.0) 1
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 13
Flexibility(Computed by ADMETlab 2.0) 0
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -3.798
LogD(Computed by ADMETlab 2.0) 3.642

ADMET properties

logP(Computed by ADMETlab 2.0) 3.404
TPSA(Computed by SwissADME) 12.89
Hbond Acceptor(Computed by SwissADME) 1
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 0

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
BBB(blood-brain barrier) Permeant(Computed by SwissADME) Yes
P-gp Substrate(Computed by SwissADME) No
CYP1A2 Inhibitor(Computed by SwissADME) Yes
CYP2C19 Inhibitor(Computed by SwissADME) Yes
CYP2C9 Inhibitor(Computed by SwissADME) No
CYP2D6 Inhibitor(Computed by SwissADME) No
CYP3A4 Inhibitor(Computed by SwissADME) No
log Kp(Skin Permeation)(Computed by SwissADME) -5.13

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) 2
Bioavailability Score(Computed by SwissADME) 0.55