3-Fluoro-2-(Phosphonooxy)Propanoic Acid
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Identification
- Generic Name
- 3-Fluoro-2-(Phosphonooxy)Propanoic Acid
- DrugBank Accession Number
- DB03113
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 188.0483
Monoisotopic: 187.988602641 - Chemical Formula
- C3H6FO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-dehydro-3-deoxyphosphooctonate aldolase Not Available Shigella flexneri - 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 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
- Monocarboxylic acids and derivatives / Carboxylic acids / Organofluorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl fluorides
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monoalkyl phosphate / Monocarboxylic acid or derivatives / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BNOCDEBUFVJMQI-REOHCLBHSA-N
- InChI
- InChI=1S/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
- IUPAC Name
- (2R)-3-fluoro-2-(phosphonooxy)propanoic acid
- SMILES
- [H][C@@](CF)(OP(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288237
- PubChem Substance
- 46504883
- ChemSpider
- 4450438
- ZINC
- ZINC000012503067
- PDBe Ligand
- FPE
- PDB Entries
- 1phq / 1pl9
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 9.02 mg/mL ALOGPS logP -1.6 ALOGPS logP -0.75 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 0.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 29.56 m3·mol-1 Chemaxon Polarizability 12.6 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 - 0.7527 Blood Brain Barrier + 0.9709 Caco-2 permeable - 0.7456 P-glycoprotein substrate Non-substrate 0.7971 P-glycoprotein inhibitor I Non-inhibitor 0.9079 P-glycoprotein inhibitor II Non-inhibitor 0.9505 Renal organic cation transporter Non-inhibitor 0.9394 CYP450 2C9 substrate Non-substrate 0.8179 CYP450 2D6 substrate Non-substrate 0.8517 CYP450 3A4 substrate Non-substrate 0.6213 CYP450 1A2 substrate Non-inhibitor 0.8984 CYP450 2C9 inhibitor Non-inhibitor 0.8947 CYP450 2D6 inhibitor Non-inhibitor 0.9149 CYP450 2C19 inhibitor Non-inhibitor 0.8684 CYP450 3A4 inhibitor Non-inhibitor 0.9108 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9862 Ames test Non AMES toxic 0.7323 Carcinogenicity Non-carcinogens 0.6028 Biodegradation Not ready biodegradable 0.9171 Rat acute toxicity 2.7286 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9815 hERG inhibition (predictor II) Non-inhibitor 0.8889
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9100000000-914af7d676e97b1c94fc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-71ed441c2a181c96c558 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004r-9600000000-1d671e6bbd5d3ba0f37c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-bf90a3274492aeec41e0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-cf5100d370b03550ae4b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-1797e5412a18fd959058 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-59b9d87ee0589030837a 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]- 121.893005 predictedDeepCCS 1.0 (2019) [M+H]+ 124.11702 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.7992 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- 3-deoxy-8-phosphooctulonate synthase activity
- Specific Function
- Not Available
- Gene Name
- kdsA
- Uniprot ID
- P0A716
- Uniprot Name
- 2-dehydro-3-deoxyphosphooctonate aldolase
- Molecular Weight
- 30832.485 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52