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Identification
NameEthylbenzene
Accession NumberDB01722  (EXPT02274)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number100-41-4
WeightAverage: 106.165
Monoisotopic: 106.07825032
Chemical FormulaC8H10
InChI KeyYNQLUTRBYVCPMQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
IUPAC Name
ethylbenzene
SMILES
CCC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsPolyamines; Hydrocarbons
Substituentspolyamine; hydrocarbon
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
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 + 0.9973
Blood Brain Barrier + 0.968
Caco-2 permeable + 0.8969
P-glycoprotein substrate Non-substrate 0.7441
P-glycoprotein inhibitor I Non-inhibitor 0.9539
P-glycoprotein inhibitor II Non-inhibitor 0.9726
Renal organic cation transporter Non-inhibitor 0.8782
CYP450 2C9 substrate Non-substrate 0.7947
CYP450 2D6 substrate Non-substrate 0.9116
CYP450 3A4 substrate Non-substrate 0.8156
CYP450 1A2 substrate Non-inhibitor 0.554
CYP450 2C9 substrate Non-inhibitor 0.8849
CYP450 2D6 substrate Non-inhibitor 0.9423
CYP450 2C19 substrate Non-inhibitor 0.904
CYP450 3A4 substrate Non-inhibitor 0.9568
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.625
Ames test Non AMES toxic 0.9989
Carcinogenicity Carcinogens 0.5591
Biodegradation Not ready biodegradable 0.5376
Rat acute toxicity 1.4505 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9031
hERG inhibition (predictor II) Non-inhibitor 0.958
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-94.9 °CPhysProp
boiling point136.1 °CPhysProp
water solubility169 mg/L (at 25 °C)SANEMASA,I ET AL. (1982)
logP3.15HANSCH,C ET AL. (1995)
logS-2.77ADME Research, USCD
Predicted Properties
PropertyValueSource
Water Solubility0.136ALOGPS
logP3.27ALOGPS
logP2.93ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.7 m3·mol-1ChemAxon
Polarizability12.89 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra1D NMR
References
Synthesis Reference

Guenther Heimlich, Gregor Tremmel, Manfred Lieb, “Continuous preparation of ethylbenzene in a heterogeneous-phase reaction.” U.S. Patent US4431854, issued July, 1950.

US4431854
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC07111
PubChem Compound7500
PubChem Substance46507767
ChemSpider7219
ChEBI16101
ChEMBL
HETN2B
WikipediaEthylbenzene
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 17:15