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Identification
NameOrtho-Xylene
Accession NumberDB03029  (EXPT02458)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 106.165
Monoisotopic: 106.07825032
Chemical FormulaC8H10
InChI KeyCTQNGGLPUBDAKN-UHFFFAOYSA-N
InChI
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
IUPAC Name
1,2-xylene
SMILES
CC1=CC=CC=C1C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.9945
Blood Brain Barrier+0.9838
Caco-2 permeable+0.9094
P-glycoprotein substrateNon-substrate0.7789
P-glycoprotein inhibitor INon-inhibitor0.9427
P-glycoprotein inhibitor IINon-inhibitor0.9916
Renal organic cation transporterNon-inhibitor0.8741
CYP450 2C9 substrateNon-substrate0.7975
CYP450 2D6 substrateNon-substrate0.8234
CYP450 3A4 substrateNon-substrate0.7484
CYP450 1A2 substrateNon-inhibitor0.6612
CYP450 2C9 substrateNon-inhibitor0.9149
CYP450 2D6 substrateNon-inhibitor0.9337
CYP450 2C19 substrateNon-inhibitor0.855
CYP450 3A4 substrateNon-inhibitor0.9514
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6771
Ames testNon AMES toxic0.9556
CarcinogenicityNon-carcinogens0.5659
BiodegradationNot ready biodegradable0.6012
Rat acute toxicity1.5513 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.945
hERG inhibition (predictor II)Non-inhibitor0.9418
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.205 mg/mLALOGPS
logP3.16ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.14 m3·mol-1ChemAxon
Polarizability12.95 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS
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
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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