IMPPAT Phytochemical information: 
N-Methylpyridinium

N-Methylpyridinium
Summary

SMILES: C[n+]1ccccc1
InChI: InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKey: PQBAWAQIRZIWIV-UHFFFAOYSA-N
DeepSMILES: C[n+]ccccc6
Scaffold Graph/Node/Bond level: c1cc[nH+]cc1
Scaffold Graph/Node level: C1CCNCC1
Scaffold Graph level: C1CCCCC1
Functional groups: c[n+](C)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Methylpyridines
Synonymous chemical names:
n-methylpyridine
External chemical identifiers:
CID:CID_13597; ChEMBL:CHEMBL302326; ChEBI:CHEBI:15761; ZINC:ZINC000000901469; SureChEMBL:SCHEMBL27002; MolPort-003-801-724
Chemical structure download


N-Methylpyridinium
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 94.14
Log P RDKit 0.51
Topological polar surface area (Å2) RDKit 3.88
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 7
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 1
Shape complexity RDKit 0.17
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


N-Methylpyridinium
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 3
Ghose filter RDKit Failed
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 0.412336


N-Methylpyridinium
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.83
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


N-Methylpyridinium
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000217426AHCY900
ENSP00000299964NNMT900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.