[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate
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Identification
- Generic Name
- [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate
- DrugBank Accession Number
- DB08548
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 278.2818
Monoisotopic: 278.128310358 - Chemical Formula
- C12H23O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULipase EstA Not Available Bacillus subtilis (strain 168) - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BUTLRPVAJSANIT-LLVKDONJSA-N
- InChI
- InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1
- IUPAC Name
- {[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid
- SMILES
- CC1(C)OC[C@H](COP(O)(=O)CCCCC=C)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289374
- PubChem Substance
- 99445019
- ChemSpider
- 4451360
- ZINC
- ZINC000033821518
- PDBe Ligand
- SIL
- PDB Entries
- 1r50
Clinical Trials
- Clinical Trials
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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 9.5 mg/mL ALOGPS logP 1.15 ALOGPS logP 1.72 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 1.36 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 64.99 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 69.37 m3·mol-1 Chemaxon Polarizability 28.89 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7579 Blood Brain Barrier + 0.9576 Caco-2 permeable - 0.5832 P-glycoprotein substrate Non-substrate 0.5292 P-glycoprotein inhibitor I Non-inhibitor 0.5414 P-glycoprotein inhibitor II Non-inhibitor 0.9325 Renal organic cation transporter Non-inhibitor 0.8595 CYP450 2C9 substrate Non-substrate 0.8587 CYP450 2D6 substrate Non-substrate 0.8179 CYP450 3A4 substrate Substrate 0.5133 CYP450 1A2 substrate Non-inhibitor 0.8286 CYP450 2C9 inhibitor Non-inhibitor 0.802 CYP450 2D6 inhibitor Non-inhibitor 0.9008 CYP450 2C19 inhibitor Non-inhibitor 0.7702 CYP450 3A4 inhibitor Non-inhibitor 0.907 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9262 Ames test Non AMES toxic 0.6409 Carcinogenicity Non-carcinogens 0.7989 Biodegradation Not ready biodegradable 0.9481 Rat acute toxicity 2.4585 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8357 hERG inhibition (predictor II) Non-inhibitor 0.8424
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1290000000-51072864d2126c51c6f6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0290000000-475aa545b3b6e5b287f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9200000000-14071498129f776e9908 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9350000000-d9ff6744d11a4266d694 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mo-9100000000-0ffd69d47df8e83c5dea Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-9bc06f05eeb9a3247c45 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.07008 predictedDeepCCS 1.0 (2019) [M+H]+ 142.43224 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.13542 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLipase EstA
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Active toward triacylglycerides with a preference for esters with C8:0 acyl groups; barely active on C18:1 or C18:4 substrates. Active against p-nitrophenylesters with fatty acid chain lengths from C6 to C18.
- Specific Function
- lipase activity
- Gene Name
- estA
- Uniprot ID
- P37957
- Uniprot Name
- Lipase EstA
- Molecular Weight
- 22791.075 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52