IMPPAT Phytochemical information: 
2,6-Dimethylpyridine

2,6-Dimethylpyridine
Summary

SMILES: Cc1cccc(n1)C
InChI: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
InChIKey: OISVCGZHLKNMSJ-UHFFFAOYSA-N
DeepSMILES: Ccccccn6)C
Scaffold Graph/Node/Bond level: c1ccncc1
Scaffold Graph/Node level: C1CCNCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Methylpyridines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Nicotinic acid alkaloids
NP Classifier Class: Pyridine alkaloids
Synonymous chemical names:
pyridine, 2,6-dimethyl-, 2,6-dimethylpyridine
External chemical identifiers:
CID:CID_7937; ChEMBL:CHEMBL22976; ChEBI:CHEBI:32548; ZINC:ZINC000000967330; FDASRS:15FQ5D0T3P; SureChEMBL:SCHEMBL9611; MolPort-001-768-901
Chemical structure download


2,6-Dimethylpyridine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 107.16
Log P RDKit 1.7
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 7
Number of heavy atoms RDKit 8
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 5
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.29
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1


2,6-Dimethylpyridine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.49


2,6-Dimethylpyridine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.76
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No