Diethyl phosphonate
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Identification
- Generic Name
- Diethyl phosphonate
- DrugBank Accession Number
- DB02811
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 138.1021
Monoisotopic: 138.04458073 - Chemical Formula
- C4H11O3P
- Synonyms
- Diethyl acid phosphite
- Diethyl hydrogen phosphite
- Diethyl phosphite
- Hydrogen diethyl phosphite
- O,O-Diethyl phosphonate
- Phosphonic acid diethyl ester
- Phosphorous acid, diethyl ester
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ACholinesterase inhibitorHumans UDiacylglycerol acyltransferase/mycolyltransferase Ag85C Not Available Mycobacterium tuberculosis - 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
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- 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 phosphonic acid diesters. These are organophosphorus compounds containing a diester derivative of phosphonic acid, with the general structure ROP(=O)OR' (R,R' = organyl group).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphonic acids and derivatives
- Sub Class
- Phosphonic acid diesters
- Direct Parent
- Phosphonic acid diesters
- Alternative Parents
- Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Phosphonic acid diester
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- phosphonic ester (CHEBI:41962)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- U9X9YBA22W
- CAS number
- 762-04-9
- InChI Key
- MJUJXFBTEFXVKU-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3
- IUPAC Name
- diethyl phosphonate
- SMILES
- [H]P(=O)(OCC)OCC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1dqy / 1ese / 1gcd / 1xlw / 2cut / 2o7v / 2xlc / 2xmd / 3a70 / 3ail … show 21 more
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 63.8 mg/mL ALOGPS logP -0.02 ALOGPS logP 0.69 Chemaxon logS -0.34 ALOGPS pKa (Strongest Basic) -7.8 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 4 Chemaxon Refractivity 31.03 m3·mol-1 Chemaxon Polarizability 13.1 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9896 Blood Brain Barrier + 0.9246 Caco-2 permeable - 0.5252 P-glycoprotein substrate Non-substrate 0.81 P-glycoprotein inhibitor I Non-inhibitor 0.7996 P-glycoprotein inhibitor II Non-inhibitor 0.9447 Renal organic cation transporter Non-inhibitor 0.9329 CYP450 2C9 substrate Non-substrate 0.8692 CYP450 2D6 substrate Non-substrate 0.8357 CYP450 3A4 substrate Non-substrate 0.687 CYP450 1A2 substrate Non-inhibitor 0.8711 CYP450 2C9 inhibitor Non-inhibitor 0.8912 CYP450 2D6 inhibitor Non-inhibitor 0.9218 CYP450 2C19 inhibitor Non-inhibitor 0.848 CYP450 3A4 inhibitor Non-inhibitor 0.9642 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8902 Ames test Non AMES toxic 0.6684 Carcinogenicity Carcinogens 0.8084 Biodegradation Not ready biodegradable 0.6549 Rat acute toxicity 1.5801 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6353 hERG inhibition (predictor II) Non-inhibitor 0.9285
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 124.28839 predictedDeepCCS 1.0 (2019) [M+H]+ 126.18381 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.20714 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCholinesterase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters
- Specific Function
- acetylcholinesterase activity
- Gene Name
- BCHE
- Uniprot ID
- P06276
- Uniprot Name
- Cholinesterase
- Molecular Weight
- 68417.575 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- The antigen 85 proteins (FbpA, FbpB, FbpC) are responsible for the high affinity of mycobacteria to fibronectin, a large adhesive glycoprotein, which facilitates the attachment of M.tuberculosis to murine alveolar macrophages (AMs). They also help to maintain the integrity of the cell wall by catalyzing the transfer of mycolic acids to cell wall arabinogalactan and through the synthesis of alpha,alpha-trehalose dimycolate (TDM, cord factor). They catalyze the transfer of a mycoloyl residue from one molecule of alpha,alpha-trehalose monomycolate (TMM) to another TMM, leading to the formation of TDM.
- Specific Function
- acyltransferase activity, transferring groups other than amino-acyl groups
- Gene Name
- fbpC
- Uniprot ID
- P9WQN9
- Uniprot Name
- Diacylglycerol acyltransferase/mycolyltransferase Ag85C
- Molecular Weight
- 36771.025 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22