Diisopropylphosphono Group

Identification

Name
Diisopropylphosphono Group
Accession Number
DB04491  (EXPT01171)
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: 166.1553
Monoisotopic: 166.075880858
Chemical Formula
C6H15O3P
InChI Key
BLKXLEPPVDUHBY-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDipeptidyl peptidase 4Not AvailableHuman
USubtilisin BPN'Not AvailableBacillus amyloliquefaciens
UComplement factor BNot AvailableHuman
UEsterase EstBNot AvailablePseudomonas marginata
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
6327350
PubChem Substance
46505786
ChemSpider
10449943
HET
DFP
PDB Entries
1at3 / 1ci9 / 1dfp / 1dui / 1p8v / 1rs0 / 1sue / 1tkr / 1xzk / 2gzs
show 9 more

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 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 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).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Phosphonic acid diesters
Direct Parent
Phosphonic acid diesters
Alternative Parents
Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Phosphonic acid diester / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not 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 bindi...
Gene Name
DPP4
Uniprot ID
P27487
Uniprot Name
Dipeptidyl peptidase 4
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
Uniprot Name
Subtilisin BPN'
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 genera...
Gene Name
CFB
Uniprot ID
P00751
Uniprot Name
Complement factor B
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-lac...
Gene Name
estB
Uniprot ID
Q9KX40
Uniprot Name
Esterase EstB
Molecular Weight
41706.785 Da

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:28