Identification
- Generic Name
- Methylphosphinic Acid
- DrugBank Accession Number
- DB02845
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Methylphosphinic Acid (DB02845)
- Weight
- Average: 80.023
Monoisotopic: 80.002715916 - Chemical Formula
- CH5O2P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCholinesterase Not Available Humans UAcetylcholinesterase Not Available Humans UEsterase Not Available Streptomyces scabies - 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.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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcebutolol Methylphosphinic Acid may increase the bradycardic activities of Acebutolol. Acetylcholine The risk or severity of adverse effects can be increased when Methylphosphinic Acid is combined with Acetylcholine. Aclidinium Methylphosphinic Acid may increase the neuromuscular blocking activities of Aclidinium. Amantadine The therapeutic efficacy of Amantadine can be decreased when used in combination with Methylphosphinic Acid. Amifampridine The risk or severity of adverse effects can be increased when Methylphosphinic Acid is combined with Amifampridine. Amitriptyline The therapeutic efficacy of Amitriptyline can be decreased when used in combination with Methylphosphinic Acid. Amobarbital The therapeutic efficacy of Amobarbital can be decreased when used in combination with Methylphosphinic Acid. Amoxapine The therapeutic efficacy of Amoxapine can be decreased when used in combination with Methylphosphinic Acid. Anisotropine methylbromide The therapeutic efficacy of Anisotropine methylbromide can be decreased when used in combination with Methylphosphinic Acid. Aripiprazole The therapeutic efficacy of Aripiprazole can be decreased when used in combination with Methylphosphinic Acid. 
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- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom.
- Kingdom
- Organic compounds
- Super Class
- Organophosphorus compounds
- Class
- Not Available
- Sub Class
- Not Available
- Direct Parent
- Organophosphorus compounds
- Alternative Parents
- Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organophosphorus compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 4206-94-4
- InChI Key
- BCDIWLCKOCHCIH-UHFFFAOYSA-N
- InChI
- InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)
- IUPAC Name
- methylphosphinic acid
- SMILES
- CP(O)=O
References
- Synthesis Reference
Hans-Jerg Kleiner, "Process for the preparation of halo-methylphosphinic acid halides." U.S. Patent US3943170, issued October, 1965.
US3943170- General References
- Not Available
- External Links
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -40.01 °C PhysProp boiling point (°C) 162.6 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 691.0 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.2 Chemaxon logS 0.94 ALOGPS pKa (Strongest Acidic) 2.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 15.95 m3·mol-1 Chemaxon Polarizability 6.18 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 + 0.7111 Blood Brain Barrier + 0.9274 Caco-2 permeable - 0.571 P-glycoprotein substrate Non-substrate 0.8526 P-glycoprotein inhibitor I Non-inhibitor 0.9738 P-glycoprotein inhibitor II Non-inhibitor 0.9942 Renal organic cation transporter Non-inhibitor 0.9352 CYP450 2C9 substrate Non-substrate 0.7495 CYP450 2D6 substrate Non-substrate 0.8721 CYP450 3A4 substrate Non-substrate 0.7325 CYP450 1A2 substrate Non-inhibitor 0.8709 CYP450 2C9 inhibitor Non-inhibitor 0.8852 CYP450 2D6 inhibitor Non-inhibitor 0.9339 CYP450 2C19 inhibitor Non-inhibitor 0.9053 CYP450 3A4 inhibitor Non-inhibitor 0.9655 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9687 Ames test Non AMES toxic 0.5121 Carcinogenicity Carcinogens 0.7391 Biodegradation Not ready biodegradable 0.811 Rat acute toxicity 1.8580 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8678 hERG inhibition (predictor II) Non-inhibitor 0.961
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
- Gene Name
- BCHE
- Uniprot ID
- P06276
- Uniprot Name
- Cholinesterase
- Molecular Weight
- 68417.575 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine hydrolase activity
- Specific Function
- Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
- Gene Name
- ACHE
- Uniprot ID
- P22303
- Uniprot Name
- Acetylcholinesterase
- Molecular Weight
- 67795.525 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]
- Kind
- Protein
- Organism
- Streptomyces scabies
- Pharmacological action
- Unknown
- General Function
- Carboxylic ester hydrolase activity
- Specific Function
- Not Available
- Gene Name
- estA
- Uniprot ID
- P22266
- Uniprot Name
- Esterase
- Molecular Weight
- 36669.83 Da
References
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Identical protein binding
- Specific Function
- Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
- Gene Name
- BCHE
- Uniprot ID
- P06276
- Uniprot Name
- Cholinesterase
- Molecular Weight
- 68417.575 Da
References
- Dahl AR, Hobbs CH, Marshall TC: The inhibition of rat and guinea pig cholinesterases by anionic hydrolysis products of methylphosphonic difluoride (difluoro). Toxicol Appl Pharmacol. 1986 Jul;84(3):561-6. doi: 10.1016/0041-008x(86)90261-9. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52