IMPPAT Phytochemical information: 
3-Methyl-2-phenylpyridine

3-Methyl-2-phenylpyridine
Summary

SMILES: Cc1cccnc1c1ccccc1
InChI: InChI=1S/C12H11N/c1-10-6-5-9-13-12(10)11-7-3-2-4-8-11/h2-9H,1H3
InChIKey: BJATUPPYBZHEIO-UHFFFAOYSA-N
DeepSMILES: Cccccnc6cccccc6
Scaffold Graph/Node/Bond level: c1ccc(-c2ccccn2)cc1
Scaffold Graph/Node level: C1CCC(C2CCCCN2)CC1
Scaffold Graph level: C1CCC(C2CCCCC2)CC1
Functional groups: cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Phenylpyridines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Nicotinic acid alkaloids
NP Classifier Class: Pyridine alkaloids
Synonymous chemical names:
3-(4-methyl-phenyl)-pyridine, 3-(4-methyl-hexyl)-pyridine
External chemical identifiers:
CID:CID_66302; ZINC:ZINC000001634132; FDASRS:OIY9I0GL3Z; SureChEMBL:SCHEMBL64623; MolPort-003-900-936
Chemical structure download


3-Methyl-2-phenylpyridine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 169.23
Log P RDKit 3.06
Topological polar surface area (Å2) RDKit 12.89
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 11
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


3-Methyl-2-phenylpyridine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.638972


3-Methyl-2-phenylpyridine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.80
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No