IPAD-DB ID | D00296 |
Name | 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 2 H 1 5 N |
Molecular Weight | 173.25 |
IUPAC Name | 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine |
InChI | InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 |
InChIKey | PLRACCBDVIHHLZ-UHFFFAOYSA-N |
Canonical SMILES | CN1CCC(=CC1)C2=CC=CC=C2 |
PubChem CID | 1388 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Monoamine Oxidase B (MAOB) |
Effects | - |
Research Models | - |
Ref. Link |
Molecular Weight(Computed by SwissADME) | 173.25 |
Hac(Computed by SwissADME) | 13 |
Volume(Computed by ADMETlab 2.0) | 199.446 |
Density(Computed by ADMETlab 2.0) | 0.868 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 1 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 12 |
Flexibility(Computed by ADMETlab 2.0) | 0.083 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.118 |
LogD(Computed by ADMETlab 2.0) | 2.296 |
logP(Computed by ADMETlab 2.0) | 2.628 |
TPSA(Computed by SwissADME) | 3.24 |
Hbond Acceptor(Computed by SwissADME) | 1 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 1 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
P-gp Substrate(Computed by SwissADME) | No |
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) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.43 |
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 |