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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyPhosphorylisopropane
Identification
- Name
- Phosphorylisopropane
- Accession Number
- DB03976 (EXPT01937, EXPT02177, DB04251)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 140.0749
Monoisotopic: 140.023845288 - Chemical Formula
- C3H9O4P
- InChI Key
- QPPQHRDVPBTVEV-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
- IUPAC Name
- (propan-2-yloxy)phosphonic acid
- SMILES
- CC(C)OP(O)(O)=O
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UCapsid scaffolding protein Not Available HHV-4 UTrypsin-1 Not Available Humans UTrypsin-2 Not Available Humans UChymotrypsinogen B Not Available Humans - 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1gmh / 1ntp / 1o6e / 1trn / 1try / 1xlu / 3s2f
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 29.6 mg/mL ALOGPS logP -0.13 ALOGPS logP 0.13 ChemAxon logS -0.68 ALOGPS pKa (Strongest Acidic) 1.78 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 66.76 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 28.3 m3·mol-1 ChemAxon Polarizability 11.61 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.5527 Blood Brain Barrier + 0.9218 Caco-2 permeable - 0.7001 P-glycoprotein substrate Non-substrate 0.7541 P-glycoprotein inhibitor I Non-inhibitor 0.9177 P-glycoprotein inhibitor II Non-inhibitor 0.9721 Renal organic cation transporter Non-inhibitor 0.9534 CYP450 2C9 substrate Non-substrate 0.7868 CYP450 2D6 substrate Non-substrate 0.8512 CYP450 3A4 substrate Non-substrate 0.6003 CYP450 1A2 substrate Non-inhibitor 0.9395 CYP450 2C9 inhibitor Non-inhibitor 0.8756 CYP450 2D6 inhibitor Non-inhibitor 0.9353 CYP450 2C19 inhibitor Non-inhibitor 0.8524 CYP450 3A4 inhibitor Non-inhibitor 0.9123 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9434 Ames test Non AMES toxic 0.8286 Carcinogenicity Carcinogens 0.6948 Biodegradation Not ready biodegradable 0.8274 Rat acute toxicity 2.0513 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9442 hERG inhibition (predictor II) Non-inhibitor 0.8999
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
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Monoalkyl phosphates
- Alternative Parents
- Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Monoalkyl phosphate / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Aliphatic acyclic compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- monoalkyl phosphate (CHEBI:44052)
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 ...
- Gene Name
- Not Available
- Uniprot ID
- P03234
- Uniprot Name
- Capsid scaffolding protein
- Molecular Weight
- 64101.37 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- In the ileum, may be involved in defensin processing, including DEFA5.
- Gene Name
- PRSS2
- Uniprot ID
- P07478
- Uniprot Name
- Trypsin-2
- Molecular Weight
- 26487.55 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]
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 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]
- 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]
Enzymes
- Kind
- Protein
- Organism
- Humans
- 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
- Uniprot Name
- Cholinesterase
- Molecular Weight
- 68417.575 Da
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:47