IMPPAT Phytochemical information: 
1,4-Dimethyl-2-(3-methylbenzyl)benzene
1,4-Dimethyl-2-(3-methylbenzyl)benzene
Summary

SMILES: Cc1cccc(c1)Cc1cc(C)ccc1C
InChI: InChI=1S/C16H18/c1-12-5-4-6-15(9-12)11-16-10-13(2)7-8-14(16)3/h4-10H,11H2,1-3H3
InChIKey: YTJPRANBPZEJJR-UHFFFAOYSA-N
DeepSMILES: Ccccccc6)CcccC)ccc6C
Scaffold Graph/Node/Bond level: c1ccc(Cc2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(CC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Diphenylmethanes
Synonymous chemical names:
2,3,5-trimethyldiphenylmethane
External chemical identifiers:
CID:CID_12546953; SureChEMBL:SCHEMBL8094710
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,4-Dimethyl-2-(3-methylbenzyl)benzene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 210.32
Log P RDKit 4.2
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
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 4
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 2
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 0
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
1,4-Dimethyl-2-(3-methylbenzyl)benzene
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.7
1,4-Dimethyl-2-(3-methylbenzyl)benzene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.32
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No