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Identification
NameMethylphosphonic Acid Ester Group
Accession NumberDB02825  (EXPT03237)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 79.015
Monoisotopic: 78.994890884
Chemical FormulaCH4O2P
InChI KeyBCDIWLCKOCHCIH-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
AcetylcholinesteraseProteinunknownNot AvailableHumanP22303 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganophosphorus compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot 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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23