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Identification
NameOrtho-Xylene
Accession NumberDB03029  (EXPT02458)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 106.165
Monoisotopic: 106.07825032
Chemical FormulaC8H10
InChI KeyInChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N
InChI
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
IUPAC Name
1,2-dimethylbenzene
SMILES
CC1=CC=CC=C1C
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 + 0.9945
Blood Brain Barrier + 0.9838
Caco-2 permeable + 0.9094
P-glycoprotein substrate Non-substrate 0.7789
P-glycoprotein inhibitor I Non-inhibitor 0.9427
P-glycoprotein inhibitor II Non-inhibitor 0.9916
Renal organic cation transporter Non-inhibitor 0.8741
CYP450 2C9 substrate Non-substrate 0.7975
CYP450 2D6 substrate Non-substrate 0.8234
CYP450 3A4 substrate Non-substrate 0.7484
CYP450 1A2 substrate Non-inhibitor 0.6612
CYP450 2C9 substrate Non-inhibitor 0.9149
CYP450 2D6 substrate Non-inhibitor 0.9337
CYP450 2C19 substrate Non-inhibitor 0.855
CYP450 3A4 substrate Non-inhibitor 0.9514
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6771
Ames test Non AMES toxic 0.9556
Carcinogenicity Non-carcinogens 0.5659
Biodegradation Not ready biodegradable 0.6012
Rat acute toxicity 1.5513 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.945
hERG inhibition (predictor II) Non-inhibitor 0.9418
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.05e-01 g/lALOGPS
logP3.16ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count0ChemAxon
refractivity36.14ChemAxon
polarizability12.95ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

George E. Kuhlmann, Alan G. Bemis, “Preparation of phthalic acid by solventless oxidation of liquid ortho-xylene.” U.S. Patent US4299977, issued November, 1975.

US4299977
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound7237
PubChem Substance46508924
ChEBI28063
ChEMBL
HETOXE
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Lysozyme

Kind: protein

Organism: Enterobacteria phage T4

Pharmacological action: unknown

Components

Name UniProt ID Details
Lysozyme P00720 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19