Methylphosphonic Acid Ester Group

Identification

Name
Methylphosphonic Acid Ester Group
Accession Number
DB02825  (EXPT03237)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 79.015
Monoisotopic: 78.994890884
Chemical Formula
CH4O2P
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
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

General References
Not Available
External Links
PubChem Compound
6369389
PubChem Substance
46507849
ChemSpider
10613231
HET
VXA
PDB Entries
1esd / 1p0p / 1p0q / 1som / 1vxo

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility394.0 mg/mLALOGPS
logP-1.3ALOGPS
logP-1.2ChemAxon
logS0.61ALOGPS
pKa (Strongest Acidic)2.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.83 m3·mol-1ChemAxon
Polarizability5.84 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5075
Blood Brain Barrier+0.9723
Caco-2 permeable+0.519
P-glycoprotein substrateNon-substrate0.8954
P-glycoprotein inhibitor INon-inhibitor0.9773
P-glycoprotein inhibitor IINon-inhibitor0.996
Renal organic cation transporterNon-inhibitor0.9335
CYP450 2C9 substrateNon-substrate0.7597
CYP450 2D6 substrateNon-substrate0.8749
CYP450 3A4 substrateNon-substrate0.7157
CYP450 1A2 substrateNon-inhibitor0.8406
CYP450 2C9 inhibitorNon-inhibitor0.9006
CYP450 2D6 inhibitorNon-inhibitor0.9391
CYP450 2C19 inhibitorNon-inhibitor0.9155
CYP450 3A4 inhibitorNon-inhibitor0.9827
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9634
Ames testNon AMES toxic0.8026
CarcinogenicityCarcinogens 0.6617
BiodegradationReady biodegradable0.7753
Rat acute toxicity2.2008 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7908
hERG inhibition (predictor II)Non-inhibitor0.9704
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 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 / Organic anions
Substituents
Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organophosphorus compound / Organic anion / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:03