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Identification
NameDiethyl 4-Methylbenzylphosphonate
Accession NumberDB02138  (EXPT01324)
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 number3762-25-2
WeightAverage: 242.2512
Monoisotopic: 242.107180986
Chemical FormulaC12H19O3P
InChI KeyQKGBKPZAXXBLJE-UHFFFAOYSA-N
InChI
InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
IUPAC Name
diethyl [(4-methylphenyl)methyl]phosphonate
SMILES
CCOP(=O)(CC1=CC=C(C)C=C1)OCC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Phosphonic acid diester
  • Toluene
  • Phosphonic acid ester
  • Organophosphonic acid derivative
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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+0.9931
Blood Brain Barrier+0.9553
Caco-2 permeable+0.5457
P-glycoprotein substrateNon-substrate0.6873
P-glycoprotein inhibitor INon-inhibitor0.6629
P-glycoprotein inhibitor IINon-inhibitor0.9327
Renal organic cation transporterNon-inhibitor0.8846
CYP450 2C9 substrateNon-substrate0.8665
CYP450 2D6 substrateNon-substrate0.8356
CYP450 3A4 substrateNon-substrate0.5798
CYP450 1A2 substrateNon-inhibitor0.8234
CYP450 2C9 substrateNon-inhibitor0.8741
CYP450 2D6 substrateNon-inhibitor0.9198
CYP450 2C19 substrateNon-inhibitor0.8366
CYP450 3A4 substrateNon-inhibitor0.8156
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6984
Ames testNon AMES toxic0.9188
CarcinogenicityCarcinogens 0.7075
BiodegradationNot ready biodegradable0.9414
Rat acute toxicity2.2792 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.651
hERG inhibition (predictor II)Non-inhibitor0.7504
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.48 mg/mLALOGPS
logP2.55ALOGPS
logP2.84ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.42 m3·mol-1ChemAxon
Polarizability25.78 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
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. Parathion hydrolase

Kind: protein

Organism: Flavobacterium sp. (strain ATCC 27551)

Pharmacological action: unknown

Components

Name UniProt ID Details
Parathion hydrolase P0A433 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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Parathion hydrolase

Kind: protein

Organism: Brevundimonas diminuta

Pharmacological action: unknown

Components

Name UniProt ID Details
Parathion hydrolase P0A434 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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