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Identification
NameToluene
Accession NumberDB01900  (EXPT02123)
Typesmall molecule
Groupsexperimental
Description

A widely used industrial solvent. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number108-88-3
WeightAverage: 92.1384
Monoisotopic: 92.062600256
Chemical FormulaC7H8
InChI KeyYXFVVABEGXRONW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
IUPAC Name
methylbenzene
SMILES
CC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassToluenes
Direct parentToluenes
Alternative parentsPolyamines; Hydrocarbons
Substituentspolyamine; hydrocarbon
Classification descriptionThis compound belongs to the toluenes. These are compounds containing a benzene ring which bears a methane group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9961
Blood Brain Barrier + 0.9729
Caco-2 permeable + 0.9071
P-glycoprotein substrate Non-substrate 0.7829
P-glycoprotein inhibitor I Non-inhibitor 0.9763
P-glycoprotein inhibitor II Non-inhibitor 0.9901
Renal organic cation transporter Non-inhibitor 0.8661
CYP450 2C9 substrate Non-substrate 0.776
CYP450 2D6 substrate Non-substrate 0.9116
CYP450 3A4 substrate Non-substrate 0.8011
CYP450 1A2 substrate Non-inhibitor 0.7665
CYP450 2C9 substrate Non-inhibitor 0.9548
CYP450 2D6 substrate Non-inhibitor 0.9634
CYP450 2C19 substrate Non-inhibitor 0.969
CYP450 3A4 substrate Non-inhibitor 0.966
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.827
Ames test Non AMES toxic 0.9913
Carcinogenicity Non-carcinogens 0.5448
Biodegradation Ready biodegradable 0.5317
Rat acute toxicity 1.6008 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9287
hERG inhibition (predictor II) Non-inhibitor 0.9689
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-94.9 °CPhysProp
boiling point110.6 °CPhysProp
water solubility526 mg/L (at 25 °C)SANEMASA,I ET AL. (1982)
logP2.73HANSCH,C ET AL. (1995)
logS-2.21ADME Research, USCD
Predicted Properties
PropertyValueSource
water solubility5.08e-01 g/lALOGPS
logP2.56ALOGPS
logP2.49ChemAxon
logS-2.3ALOGPS
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count0ChemAxon
refractivity31.1ChemAxon
polarizability10.97ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Gregoire Kalopissis, Andree Bugaut, “2-Carbamylmethyl-or (diethylcarbamyl)methyl-amino-4-hydroxy toluene and process for preparing the same.” U.S. Patent US4101576, issued August, 1905.

US4101576
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01455
PubChem Compound1140
PubChem Substance46505825
ChemSpider1108
ChEBI17578
ChEMBL
HETMBN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16