Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Diethyl 4-Methylbenzylphosphonate
- DrugBank Accession Number
- DB02138
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Diethyl 4-Methylbenzylphosphonate (DB02138)
- Weight
- Average: 242.2512
Monoisotopic: 242.107180986 - Chemical Formula
- C12H19O3P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UParathion hydrolase Not Available Brevundimonas diminuta UParathion hydrolase Not Available Flavobacterium sp. (strain ATCC 27551) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- Toluenes
- Alternative Parents
- Dialkyl alkylphosphonates / Phosphonic acid esters / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Dialkyl alkylphosphonate / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid derivative / Organophosphorus compound / Organopnictogen compound / Phosphonic acid diester
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KR7824QXJ2
- CAS number
- 3762-25-2
- InChI Key
- QKGBKPZAXXBLJE-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3050
- PubChem Substance
- 46506403
- ChemSpider
- 2942
- ZINC
- ZINC000002046934
- PDBe Ligand
- EBP
- PDB Entries
- 1dpm / 1p6b / 1p6c / 1psc / 1qw7 / 3e3h
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.48 mg/mL ALOGPS logP 2.55 ALOGPS logP 2.84 Chemaxon logS -2.2 ALOGPS pKa (Strongest Basic) -8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 35.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 65.42 m3·mol-1 Chemaxon Polarizability 25.78 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.8741 CYP450 2D6 inhibitor Non-inhibitor 0.9198 CYP450 2C19 inhibitor Non-inhibitor 0.8366 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0cg0-2940000000-4a044dc8053e7ea6027c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1390000000-a0cf097463a499211eb2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0670-0960000000-9c9992d35d659b7de20c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-3930000000-bc5e0605fc4c2fd69de2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2900000000-1d8992b7d4dfbf35e605 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-5375634f870fbc5db5b1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056u-9300000000-cd32d1b3d2cc3ddfd0a7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.1016587 predictedDarkChem Lite v0.1.0 [M-H]- 152.10997 predictedDeepCCS 1.0 (2019) [M+H]+ 164.5832587 predictedDarkChem Lite v0.1.0 [M+H]+ 154.46799 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.2293587 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.76817 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Brevundimonas diminuta
- Pharmacological action
- Unknown
- General Function
- Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate.
- Specific Function
- aryldialkylphosphatase activity
- Gene Name
- opd
- Uniprot ID
- P0A434
- Uniprot Name
- Parathion hydrolase
- Molecular Weight
- 39003.24 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Flavobacterium sp. (strain ATCC 27551)
- Pharmacological action
- Unknown
- General Function
- Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate (By similarity).
- Specific Function
- aryldialkylphosphatase activity
- Gene Name
- opd
- Uniprot ID
- P0A433
- Uniprot Name
- Parathion hydrolase
- Molecular Weight
- 39003.24 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52