IMPPAT Phytochemical information: 
1-Methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile

1-Methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
Summary

SMILES: N#Cc1ccc(=O)n(c1)C
InChI: InChI=1S/C7H6N2O/c1-9-5-6(4-8)2-3-7(9)10/h2-3,5H,1H3
InChIKey: XICDFLICODYZJE-UHFFFAOYSA-N
DeepSMILES: N#Ccccc=O)nc6)C
Scaffold Graph/Node/Bond level: O=c1cccc[nH]1
Scaffold Graph/Node level: OC1CCCCN1
Scaffold Graph level: CC1CCCCC1
Functional groups: cC#N; c=O; cn(C)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: 3-pyridinecarbonitriles
NP Classifier Biosynthetic pathway: Amino acids and Peptides|Shikimates and Phenylpropanoids
NP Classifier Superclass: Small peptides
NP Classifier Class: Aminoacids
Synonymous chemical names:
nudiflorine, Nudiflorine, nudiflorine(1-methyl-5-cyano-2-pyridone)
External chemical identifiers:
CID:CID_69851; ZINC:ZINC000001845712; SureChEMBL:SCHEMBL12909926; MolPort-022-365-822
Chemical structure download


1-Methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 134.14
Log P RDKit 0.26
Topological polar surface area (Å2) RDKit 45.79
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 7
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 1
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


1-Methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
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 0.510445


1-Methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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