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Identification
NameDiethyl 4-Methylbenzylphosphonate
Accession NumberDB02138  (EXPT01324)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassToluenes
Direct parentToluenes
Alternative parentsPhosphonic Acid Esters; Polyamines
Substituentsphosphonic acid ester; phosphonic acid derivative; polyamine
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 + 0.9931
Blood Brain Barrier + 0.9553
Caco-2 permeable + 0.5457
P-glycoprotein substrate Non-substrate 0.6873
P-glycoprotein inhibitor I Non-inhibitor 0.6629
P-glycoprotein inhibitor II Non-inhibitor 0.9327
Renal organic cation transporter Non-inhibitor 0.8846
CYP450 2C9 substrate Non-substrate 0.8665
CYP450 2D6 substrate Non-substrate 0.8356
CYP450 3A4 substrate Non-substrate 0.5798
CYP450 1A2 substrate Non-inhibitor 0.8234
CYP450 2C9 substrate Non-inhibitor 0.8741
CYP450 2D6 substrate Non-inhibitor 0.9198
CYP450 2C19 substrate Non-inhibitor 0.8366
CYP450 3A4 substrate Non-inhibitor 0.8156
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6984
Ames test Non AMES toxic 0.9188
Carcinogenicity Carcinogens 0.7075
Biodegradation Not ready biodegradable 0.9414
Rat acute toxicity 2.2792 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.651
hERG inhibition (predictor II) Non-inhibitor 0.7504
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.48e+00 g/lALOGPS
logP2.55ALOGPS
logP2.84ChemAxon
logS-2.2ALOGPS
pKa (strongest basic)-8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count0ChemAxon
polar surface area35.53ChemAxon
rotatable bond count6ChemAxon
refractivity65.42ChemAxon
polarizability25.78ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3050
PubChem Substance46506403
ChemSpider2942
HETEBP
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