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Identification
NameDiisopropylphosphono Group
Accession NumberDB04491  (EXPT01171)
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: 166.1553
Monoisotopic: 166.075880858
Chemical FormulaC6H15O3P
InChI KeyBLKXLEPPVDUHBY-UHFFFAOYSA-N
InChI
InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
IUPAC Name
bis(propan-2-yl) phosphonate
SMILES
CC(C)OP(=O)OC(C)C
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Dipeptidyl peptidase 4ProteinunknownNot AvailableHumanP27487 details
Subtilisin BPN'ProteinunknownNot AvailableBacillus amyloliquefaciensP00782 details
Complement factor BProteinunknownNot AvailableHumanP00751 details
Esterase EstBProteinunknownNot AvailablePseudomonas marginataQ9KX40 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+0.99
Blood Brain Barrier+0.9687
Caco-2 permeable-0.5418
P-glycoprotein substrateNon-substrate0.8664
P-glycoprotein inhibitor INon-inhibitor0.8117
P-glycoprotein inhibitor IINon-inhibitor0.9777
Renal organic cation transporterNon-inhibitor0.9485
CYP450 2C9 substrateNon-substrate0.8273
CYP450 2D6 substrateNon-substrate0.8426
CYP450 3A4 substrateNon-substrate0.5872
CYP450 1A2 substrateNon-inhibitor0.8785
CYP450 2C9 inhibitorNon-inhibitor0.8736
CYP450 2D6 inhibitorNon-inhibitor0.9375
CYP450 2C19 inhibitorNon-inhibitor0.8293
CYP450 3A4 inhibitorNon-inhibitor0.9216
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8823
Ames testNon AMES toxic0.6256
CarcinogenicityCarcinogens 0.8142
BiodegradationNot ready biodegradable0.6472
Rat acute toxicity1.9586 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7606
hERG inhibition (predictor II)Non-inhibitor0.9242
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 Solubility7.09 mg/mLALOGPS
logP0.93ALOGPS
logP1.52ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.87 m3·mol-1ChemAxon
Polarizability16.67 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 phosphonic acid diesters. These are organophosphorus compounds containing a diester derivative of phosphonic acid, with the general structure ROP(=O)OR' (R,R' = organyl group).
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphonic acids and derivatives
Sub ClassPhosphonic acid diesters
Direct ParentPhosphonic acid diesters
Alternative Parents
Substituents
  • Phosphonic acid diester
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Virus receptor activity
Specific Function:
Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also ...
Gene Name:
DPP4
Uniprot ID:
P27487
Molecular Weight:
88277.935 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
Bacillus amyloliquefaciens
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides. Has a high substrate specificity to fibrin.
Gene Name:
apr
Uniprot ID:
P00782
Molecular Weight:
39180.935 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:
Serine-type endopeptidase activity
Specific Function:
Factor B which is part of the alternate pathway of the complement system is cleaved by factor D into 2 fragments: Ba and Bb. Bb, a serine protease, then combines with complement factor 3b to generate the C3 or C5 convertase. It has also been implicated in proliferation and differentiation of preactivated B-lymphocytes, rapid spreading of peripheral blood monocytes, stimulation of lymphocyte bla...
Gene Name:
CFB
Uniprot ID:
P00751
Molecular Weight:
85532.325 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
Pseudomonas marginata
Pharmacological action
unknown
General Function:
Hydrolase activity
Specific Function:
Acts on short-chain (C4-C6) fatty acid esters and triglycerides, including tertiary alcohol esters. Activity on p-nitrophenyl esters is generally higher than on o-nitrophenyl esters. Lacks beta-lactamase activity; it hydrolyzes the ester bond of cephalosporin substrates but there is no opening of the beta-lactam ring observed.
Gene Name:
estB
Uniprot ID:
Q9KX40
Molecular Weight:
41706.785 Da
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24