IMPPAT Phytochemical information: 
2-Methyl-1,10-phenanthroline
2-Methyl-1,10-phenanthroline
Summary

SMILES: Cc1ccc2c(n1)c1ncccc1cc2
InChI: InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3
InChIKey: LQZDYPHFVGRHKD-UHFFFAOYSA-N
DeepSMILES: Ccccccn6)cncccc6cc%10
Scaffold Graph/Node/Bond level: c1cnc2c(c1)ccc1cccnc12
Scaffold Graph/Node level: C1CNC2C(C1)CCC1CCCNC12
Scaffold Graph level: C1CCC2C(C1)CCC1CCCCC12
Functional groups: cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Phenanthrolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Anthranilic acid alkaloids
Synonymous chemical names:
2-methyl-1,10-phenanthroline
External chemical identifiers:
CID:CID_4913356; ChEMBL:CHEMBL1728912; ZINC:ZINC000004228177; SureChEMBL:SCHEMBL3193864; MolPort-000-478-129
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Methyl-1,10-phenanthroline
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 194.24
Log P RDKit 3.09
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 13
Number of heavy atoms RDKit 15
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 12
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
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 1
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3
2-Methyl-1,10-phenanthroline
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 0
Ghose rule RDKit Passed
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 0.51
2-Methyl-1,10-phenanthroline
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 -5.94
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes