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Identification
Name(1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE
Accession NumberDB07822
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: 164.1824
Monoisotopic: 164.0966163
Chemical FormulaC7H17O2P
InChI KeyInChIKey=QZUGWOMGKDLYKO-ZCFIWIBFSA-N
InChI
InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
IUPAC Name
(2R)-3,3-dimethylbutan-2-yl methylphosphinate
SMILES
[H][C@](C)(O[P@@]([H])(C)=O)C(C)(C)C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phosphinic acid esters. These are compounds containing a phosphinic acid ester group.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganophosphinic acids and derivatives
Sub ClassPhosphinic acid esters
Direct ParentPhosphinic acid esters
Alternative Parents
Substituents
  • Phosphinic acid ester
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9512
Blood Brain Barrier+0.9756
Caco-2 permeable+0.5413
P-glycoprotein substrateNon-substrate0.8356
P-glycoprotein inhibitor INon-inhibitor0.839
P-glycoprotein inhibitor IINon-inhibitor0.9711
Renal organic cation transporterNon-inhibitor0.9335
CYP450 2C9 substrateNon-substrate0.8063
CYP450 2D6 substrateNon-substrate0.8635
CYP450 3A4 substrateNon-substrate0.5103
CYP450 1A2 substrateNon-inhibitor0.8456
CYP450 2C9 inhibitorNon-inhibitor0.8545
CYP450 2D6 inhibitorNon-inhibitor0.9324
CYP450 2C19 inhibitorNon-inhibitor0.7975
CYP450 3A4 inhibitorNon-inhibitor0.926
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8857
Ames testNon AMES toxic0.8214
CarcinogenicityCarcinogens 0.7786
BiodegradationNot ready biodegradable0.9278
Rat acute toxicity2.6013 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9405
hERG inhibition (predictor II)Non-inhibitor0.9113
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 Solubility1.87 mg/mLALOGPS
logP1.42ALOGPS
logP1.67ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43 m3·mol-1ChemAxon
Polarizability17.52 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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. 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 September 15, 2010 15:26 / Updated on August 17, 2016 12:24