[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID
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Identification
- Generic Name
- [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID
- DrugBank Accession Number
- DB08431
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 194.1654
Monoisotopic: 194.07079548 - Chemical Formula
- C7H15O4P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UType I polyketide synthase PikAIV Not Available Streptomyces venezuelae - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Beta-hydroxy ketones
- Alternative Parents
- Secondary alcohols / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Beta-hydroxy ketone / Hydrocarbon derivative / Organic oxide / Organophosphorus compound / Organopnictogen compound / Secondary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UXHVQAJQXZWLAW-RITPCOANSA-N
- InChI
- InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
- IUPAC Name
- [(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid
- SMILES
- [H][C@](C)(C(=O)C[P@]([H])(O)=O)[C@@]([H])(O)CC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937150
- PubChem Substance
- 99444902
- ChemSpider
- 25058870
- ZINC
- ZINC000053683157
- PDBe Ligand
- PSK
- PDB Entries
- 2h7y
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 40.5 mg/mL ALOGPS logP -0.34 ALOGPS logP -0.13 Chemaxon logS -0.68 ALOGPS pKa (Strongest Acidic) 2.09 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 45.26 m3·mol-1 Chemaxon Polarizability 18.54 Å3 Chemaxon Number of Rings 0 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 + 0.9101 Blood Brain Barrier + 0.8834 Caco-2 permeable - 0.6111 P-glycoprotein substrate Non-substrate 0.6729 P-glycoprotein inhibitor I Non-inhibitor 0.9193 P-glycoprotein inhibitor II Non-inhibitor 0.9809 Renal organic cation transporter Non-inhibitor 0.9422 CYP450 2C9 substrate Non-substrate 0.8037 CYP450 2D6 substrate Non-substrate 0.8437 CYP450 3A4 substrate Non-substrate 0.636 CYP450 1A2 substrate Non-inhibitor 0.8788 CYP450 2C9 inhibitor Non-inhibitor 0.8611 CYP450 2D6 inhibitor Non-inhibitor 0.8868 CYP450 2C19 inhibitor Non-inhibitor 0.8669 CYP450 3A4 inhibitor Non-inhibitor 0.8127 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9795 Ames test Non AMES toxic 0.6953 Carcinogenicity Carcinogens 0.7014 Biodegradation Not ready biodegradable 0.5312 Rat acute toxicity 2.2913 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9216 hERG inhibition (predictor II) Non-inhibitor 0.9198
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9800000000-2d96203bb05652dc795a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03g1-9700000000-a4eb6608bb52ee7221ac Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03fu-0900000000-ce5ad2b058857552d2f6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9200000000-534d2f92b149591469fd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9300000000-0f792a6056d7766f3b49 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-9000000000-8fe7e5037d6047383422 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03xu-9000000000-df52afaa01f5a25282cf 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]- 139.32426 predictedDeepCCS 1.0 (2019) [M+H]+ 141.71992 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.30751 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsType I polyketide synthase PikAIV
- Kind
- Protein
- Organism
- Streptomyces venezuelae
- Pharmacological action
- Unknown
- General Function
- Transferase activity
- Specific Function
- Not Available
- Gene Name
- pikAIV
- Uniprot ID
- Q9ZGI2
- Uniprot Name
- Type I polyketide synthase PikAIV
- Molecular Weight
- 141912.755 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 21:31 / Updated at June 12, 2020 16:52