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Identification
NameMonoisopropyl Ester Phosphonic Acid Group
Accession NumberDB04251  (EXPT02177)
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: 124.0755
Monoisotopic: 124.028930666
Chemical FormulaC3H9O3P
InChI KeyJGFMNFBZRAISGQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H9O3P/c1-3(2)6-7(4)5/h3,7H,1-2H3,(H,4,5)
IUPAC Name
(propan-2-yloxy)phosphinic acid
SMILES
CC(C)OP(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Capsid scaffolding proteinProteinunknownNot AvailableHHV-4P03234 details
CholinesteraseProteinunknownNot AvailableHumanP06276 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+0.9588
Blood Brain Barrier+0.9272
Caco-2 permeable-0.6251
P-glycoprotein substrateNon-substrate0.8135
P-glycoprotein inhibitor INon-inhibitor0.8936
P-glycoprotein inhibitor IINon-inhibitor0.979
Renal organic cation transporterNon-inhibitor0.9483
CYP450 2C9 substrateNon-substrate0.8285
CYP450 2D6 substrateNon-substrate0.8485
CYP450 3A4 substrateNon-substrate0.6348
CYP450 1A2 substrateNon-inhibitor0.8952
CYP450 2C9 inhibitorNon-inhibitor0.8528
CYP450 2D6 inhibitorNon-inhibitor0.9208
CYP450 2C19 inhibitorNon-inhibitor0.8229
CYP450 3A4 inhibitorNon-inhibitor0.9253
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9278
Ames testNon AMES toxic0.5384
CarcinogenicityCarcinogens 0.803
BiodegradationNot ready biodegradable0.8062
Rat acute toxicity1.9609 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8336
hERG inhibition (predictor II)Non-inhibitor0.9032
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 Solubility341.0 mg/mLALOGPS
logP-0.51ALOGPS
logP0.034ChemAxon
logS0.44ALOGPS
pKa (Strongest Acidic)2.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.22 m3·mol-1ChemAxon
Polarizability10.88 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 organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganooxygen compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
HHV-4
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Capsid scaffolding protein: Acts as a scaffold protein by binding major capsid protein VP5 in the cytoplasm, inducing the nuclear localization of both proteins. Multimerizes in the nucleus such as VP5 forms the icosahedral T=16 capsid. Autocatalytic cleavage releases the assembly protein, and subsequently abolishes interaction with major capsid protein VP5. Cleavages products are evicted from t...
Gene Name:
Not Available
Uniprot ID:
P03234
Molecular Weight:
64101.37 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
Molecular Weight:
68417.575 Da

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
Molecular Weight:
68417.575 Da
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24