4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid
Star0
Identification
- Generic Name
- 4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid
- DrugBank Accession Number
- DB01832
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 180.0957
Monoisotopic: 180.01875991 - Chemical Formula
- C5H9O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFumarylacetoacetase 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
- 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 short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Keto acids and derivatives
- Sub Class
- Short-chain keto acids and derivatives
- Direct Parent
- Short-chain keto acids and derivatives
- Alternative Parents
- Beta-keto acids and derivatives / Beta-hydroxy ketones / 1,3-dicarbonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / Aliphatic acyclic compound / Beta-hydroxy ketone / Beta-keto acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketone / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MZTALSPOBPYJPG-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)
- IUPAC Name
- 4-[hydroxy(methyl)phosphoryl]-3-oxobutanoic acid
- SMILES
- C[P@@](O)(=O)CC(=O)CC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446167
- PubChem Substance
- 46507856
- ChemSpider
- 393599
- ZINC
- ZINC000003581252
- PDBe Ligand
- HBU
- PDB Entries
- 1hyo
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 29.9 mg/mL ALOGPS logP -1.9 ALOGPS logP -1.1 Chemaxon logS -0.78 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) -7.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 36.83 m3·mol-1 Chemaxon Polarizability 14.7 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 - 0.7491 Blood Brain Barrier + 0.9413 Caco-2 permeable - 0.6311 P-glycoprotein substrate Non-substrate 0.6359 P-glycoprotein inhibitor I Non-inhibitor 0.954 P-glycoprotein inhibitor II Non-inhibitor 0.9853 Renal organic cation transporter Non-inhibitor 0.9422 CYP450 2C9 substrate Non-substrate 0.7772 CYP450 2D6 substrate Non-substrate 0.8573 CYP450 3A4 substrate Non-substrate 0.5844 CYP450 1A2 substrate Non-inhibitor 0.916 CYP450 2C9 inhibitor Non-inhibitor 0.9094 CYP450 2D6 inhibitor Non-inhibitor 0.9182 CYP450 2C19 inhibitor Non-inhibitor 0.9112 CYP450 3A4 inhibitor Non-inhibitor 0.9237 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9933 Ames test Non AMES toxic 0.8876 Carcinogenicity Non-carcinogens 0.5744 Biodegradation Ready biodegradable 0.6126 Rat acute toxicity 2.2385 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9567 hERG inhibition (predictor II) Non-inhibitor 0.9362
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00bl-9300000000-aec74387714eb4cc5f57 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9300000000-d39fa687291e8f5b7d99 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-a01ec20e452ccf2e7672 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-17da603fbd8c6c73e0e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-6900000000-d17e35000b5ea24de052 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-9000000000-d84054c39f42139e5543 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-9000000000-ae19583d2c0990627ebf 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]- 126.65129 predictedDeepCCS 1.0 (2019) [M+H]+ 129.76256 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.21564 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsFumarylacetoacetase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- FAH
- Uniprot ID
- P16930
- Uniprot Name
- Fumarylacetoacetase
- Molecular Weight
- 46373.97 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. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52