IMPPAT Phytochemical information: 
1,2,3-Trimethylbenzene
1,2,3-Trimethylbenzene
Summary

SMILES: Cc1c(C)cccc1C
InChI: InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
InChIKey: FYGHSUNMUKGBRK-UHFFFAOYSA-N
DeepSMILES: CccC)cccc6C
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
Synonymous chemical names:
1,2,3- trimethyl benzene, benzene,1,2,3-trimethyl, 1,2,3-trimethyibenzene, 1,2,3-trimethyl-benzene, 1,2,3-trimethylbenzene, hemimellitene
External chemical identifiers:
CID:CID_10686; ChEMBL:CHEMBL1797279; ChEBI:CHEBI:34037; ZINC:ZINC000001680739; FDASRS:ZK4R7UPH6R; SureChEMBL:SCHEMBL40704; MolPort-001-781-731
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,2,3-Trimethylbenzene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 120.2
Log P RDKit 2.61
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 9
Number of heavy atoms RDKit 9
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 6
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.33
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 0
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
1,2,3-Trimethylbenzene
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 1
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 0.493393
1,2,3-Trimethylbenzene
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -4.43
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