Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Methylphosphinate
- DrugBank Accession Number
- DB02825
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Methylphosphinate (DB02825)
- Weight
- Average: 79.015
Monoisotopic: 78.994890884 - Chemical Formula
- CH4O2P
- 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
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Not Available
- Mechanism of action
Target Actions Organism UAcetylcholinesterase Not Available Humans - 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
- Not Available
- 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 / Organic anions
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic anion / 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
- Not Available
- InChI Key
- BCDIWLCKOCHCIH-UHFFFAOYSA-M
- InChI
- InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1
- IUPAC Name
- methylphosphinate
- SMILES
- CP([O-])=O
References
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 394.0 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.2 Chemaxon logS 0.61 ALOGPS pKa (Strongest Acidic) 2.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 14.83 m3·mol-1 Chemaxon Polarizability 5.84 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5075 Blood Brain Barrier + 0.9723 Caco-2 permeable + 0.519 P-glycoprotein substrate Non-substrate 0.8954 P-glycoprotein inhibitor I Non-inhibitor 0.9773 P-glycoprotein inhibitor II Non-inhibitor 0.996 Renal organic cation transporter Non-inhibitor 0.9335 CYP450 2C9 substrate Non-substrate 0.7597 CYP450 2D6 substrate Non-substrate 0.8749 CYP450 3A4 substrate Non-substrate 0.7157 CYP450 1A2 substrate Non-inhibitor 0.8406 CYP450 2C9 inhibitor Non-inhibitor 0.9006 CYP450 2D6 inhibitor Non-inhibitor 0.9391 CYP450 2C19 inhibitor Non-inhibitor 0.9155 CYP450 3A4 inhibitor Non-inhibitor 0.9827 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9634 Ames test Non AMES toxic 0.8026 Carcinogenicity Carcinogens 0.6617 Biodegradation Ready biodegradable 0.7753 Rat acute toxicity 2.2008 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7908 hERG inhibition (predictor II) Non-inhibitor 0.9704
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 116.558044 predictedDeepCCS 1.0 (2019) [M+H]+ 118.365524 predictedDeepCCS 1.0 (2019) [M+Na]+ 126.3387 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes rapidly the acetylcholine neurotransmitter released into the synaptic cleft allowing to terminate the signal transduction at the neuromuscular junction. Role in neuronal apoptosis
- Specific Function
- acetylcholine binding
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52