Diisopropylphosphono Group
Identification
- Name
- Diisopropylphosphono Group
- Accession Number
- DB04491
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Diisopropylphosphono Group (DB04491)
- Weight
- Average: 166.1553
Monoisotopic: 166.075880858 - Chemical Formula
- C6H15O3P
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UComplement factor B Not Available Humans UEsterase EstB Not Available Pseudomonas marginata UDipeptidyl peptidase 4 Not Available Humans USubtilisin BPN' Not Available Bacillus amyloliquefaciens - 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
- Adverse Effects
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Phosphonic acid diester
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- 676G4RQ6ND
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6327350
- PubChem Substance
- 46505786
- ChemSpider
- 10449943
- ZINC
- ZINC000100018862
- PDBe Ligand
- DFP
- PDB Entries
- 1at3 / 1ci9 / 1dfp / 1dui / 1p8v / 1rs0 / 1sue / 1tkr / 1xzk / 2gzs … show 9 more
Clinical Trials
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
Property Value Source Water Solubility 7.09 mg/mL ALOGPS logP 0.93 ALOGPS logP 1.52 ChemAxon logS -1.4 ALOGPS pKa (Strongest Basic) -7.8 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 35.53 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 39.87 m3·mol-1 ChemAxon Polarizability 16.67 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.99 Blood Brain Barrier + 0.9687 Caco-2 permeable - 0.5418 P-glycoprotein substrate Non-substrate 0.8664 P-glycoprotein inhibitor I Non-inhibitor 0.8117 P-glycoprotein inhibitor II Non-inhibitor 0.9777 Renal organic cation transporter Non-inhibitor 0.9485 CYP450 2C9 substrate Non-substrate 0.8273 CYP450 2D6 substrate Non-substrate 0.8426 CYP450 3A4 substrate Non-substrate 0.5872 CYP450 1A2 substrate Non-inhibitor 0.8785 CYP450 2C9 inhibitor Non-inhibitor 0.8736 CYP450 2D6 inhibitor Non-inhibitor 0.9375 CYP450 2C19 inhibitor Non-inhibitor 0.8293 CYP450 3A4 inhibitor Non-inhibitor 0.9216 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8823 Ames test Non AMES toxic 0.6256 Carcinogenicity Carcinogens 0.8142 Biodegradation Not ready biodegradable 0.6472 Rat acute toxicity 1.9586 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7606 hERG inhibition (predictor II) Non-inhibitor 0.9242
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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]
- 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
- Kind
- Protein
- Organism
- Humans
- 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
- 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]
- 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
- 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]
- 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]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52