IMPPAT Phytochemical information: 
Toluene

Toluene
Summary

SMILES: Cc1ccccc1
InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
DeepSMILES: Ccccccc6
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
ClassyFire Subclass: Toluenes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
methylbenzene, toluene, toluene*
External chemical identifiers:
CID:1140; ChEMBL:CHEMBL9113; ChEBI:17578; ZINC:ZINC000000967534; FDASRS:3FPU23BG52; SureChEMBL:SCHEMBL1; MolPort-000-872-060
Chemical structure download


Toluene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit


Toluene
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 3
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 0.4588


Toluene
ADMET 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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.92
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
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


Toluene
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000226730IL2800
ENSP00000241052CAT841
ENSP00000251595HBA2800
ENSP00000252945CYP2E1952
ENSP00000263431PRKCG822
ENSP00000269305TP53770
ENSP00000303211ACHE703
ENSP00000319788NQO1756
ENSP00000333994HBB800
ENSP00000367309MAOB902
ENSP00000370571TH837
ENSP00000387230UPP2853
ENSP00000396320SCN4A800
ENSP00000408695PRKCA822
ENSP00000411593GLRA1700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.