IMPPAT Phytochemical information: 
4-(P-Methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
4-(P-Methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
Summary

SMILES: COc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1nccc(c1)c1ccccc1
InChI: InChI=1S/C28H21N3O/c1-32-24-12-10-21(11-13-24)23-18-27(25-9-5-6-15-29-25)31-28(19-23)26-17-22(14-16-30-26)20-7-3-2-4-8-20/h2-19H,1H3
InChIKey: MBFTWTMHKSEWMJ-UHFFFAOYSA-N
DeepSMILES: COcccccc6))cccncc6)cccccn6))))))))cncccc6)cccccc6
Scaffold Graph/Node/Bond level: c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4ccccn4)n3)c2)cc1
Scaffold Graph/Node level: C1CCC(C2CCNC(C3CC(C4CCCCC4)CC(C4CCCCN4)N3)C2)CC1
Scaffold Graph level: C1CCC(C2CCCC(C3CC(C4CCCCC4)CC(C4CCCCC4)C3)C2)CC1
Functional groups: cnc; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Bipyridines and oligopyridines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Nicotinic acid alkaloids
NP Classifier Class: Pyridine alkaloids
Synonymous chemical names:
4-(-p-methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
External chemical identifiers:
CID:CID_634455
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
4-(P-Methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 415.5
Log P RDKit 6.55
Topological polar surface area (Å2) RDKit 47.9
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 3
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 27
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.04
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 3
Number of aromatic rings RDKit 5
Total number of rings RDKit 5
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 5
4-(P-Methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.32659
4-(P-Methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.05
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes