IMPPAT Phytochemical information: 
4-Methyl-2,6-naphthyridine

4-Methyl-2,6-naphthyridine
Summary

SMILES: Cc1cncc2c1cncc2
InChI: InChI=1S/C9H8N2/c1-7-4-11-5-8-2-3-10-6-9(7)8/h2-6H,1H3
InChIKey: LLWZYICPFDZZOG-UHFFFAOYSA-N
DeepSMILES: Cccnccc6cncc6
Scaffold Graph/Node/Bond level: c1cc2cnccc2cn1
Scaffold Graph/Node level: C1CC2CNCCC2CN1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazanaphthalenes
ClassyFire Subclass: Naphthyridines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Nicotinic acid alkaloids
NP Classifier Class: Pyridine alkaloids
Synonymous chemical names:
4-methyl-2,6-naphthyridine
External chemical identifiers:
CID:CID_588916; SureChEMBL:SCHEMBL10200876
Chemical structure download


4-Methyl-2,6-naphthyridine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 144.18
Log P RDKit 1.94
Topological polar surface area (Å2) RDKit 25.78
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 2
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 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.11
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 2
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


4-Methyl-2,6-naphthyridine
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 2
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 0.564294


4-Methyl-2,6-naphthyridine
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 -6.19
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