Methylphosphinic Acid

Identification

Name
Methylphosphinic Acid
Accession Number
DB02845  (EXPT02226, DB04390)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
4206-94-4
Weight
Average: 80.023
Monoisotopic: 80.002715916
Chemical Formula
CH5O2P
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEsteraseNot AvailableStreptomyces scabies
UCholinesteraseNot AvailableHuman
UAcetylcholinesteraseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
PubChem Compound
6369390
PubChem Substance
46508696
ChemSpider
10450135

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-40.01 °CPhysProp
boiling point (°C)162.6 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility691.0 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.2ChemAxon
logS0.94ALOGPS
pKa (Strongest Acidic)2.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.95 m3·mol-1ChemAxon
Polarizability6.18 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7111
Blood Brain Barrier+0.9274
Caco-2 permeable-0.571
P-glycoprotein substrateNon-substrate0.8526
P-glycoprotein inhibitor INon-inhibitor0.9738
P-glycoprotein inhibitor IINon-inhibitor0.9942
Renal organic cation transporterNon-inhibitor0.9352
CYP450 2C9 substrateNon-substrate0.7495
CYP450 2D6 substrateNon-substrate0.8721
CYP450 3A4 substrateNon-substrate0.7325
CYP450 1A2 substrateNon-inhibitor0.8709
CYP450 2C9 inhibitorNon-inhibitor0.8852
CYP450 2D6 inhibitorNon-inhibitor0.9339
CYP450 2C19 inhibitorNon-inhibitor0.9053
CYP450 3A4 inhibitorNon-inhibitor0.9655
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9687
Ames testNon AMES toxic0.5121
CarcinogenicityCarcinogens 0.7391
BiodegradationNot ready biodegradable0.811
Rat acute toxicity1.8580 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8678
hERG inhibition (predictor II)Non-inhibitor0.961
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organophosphorus compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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
  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:17139284]
  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:17016423]
Kind
Protein
Organism
Human
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
Human
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
  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:17139284]
  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:17016423]
  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:10592235]

Enzymes

Kind
Protein
Organism
Human
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

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:24