Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB04694
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 2,6-anhydro-3-deoxy-3-fluoronononic acid
- DrugBank Accession Number
- DB04694
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,6-anhydro-3-deoxy-3-fluoronononic acid (DB04694)
- Weight
- Average: 286.2084
Monoisotopic: 286.070010283 - Chemical Formula
- C9H15FO9
- Synonyms
- 3-deoxy-3-fluoro-D-erythro-α-L-manno-non-2-ulopyranosonic acid
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
- Not Available
- 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 c-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glucuronides
- Alternative Parents
- C-glycosyl compounds / Alpha hydroxy acids and derivatives / Monosaccharides / Oxanes / Pyrans / Hemiacetals / Fluorohydrins / Secondary alcohols / Oxacyclic compounds / Monocarboxylic acids and derivatives show 8 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alkyl fluoride / Alkyl halide / Alpha-hydroxy acid / C-glucuronide / C-glycosyl compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative show 18 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KOWJBKIDVGQXJZ-QMFVTVPYSA-N
- InChI
- InChI=1S/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/t2-,3-,4-,5-,6+,7-,9+/m1/s1
- IUPAC Name
- (2R,3R,4R,5R,6S)-3-fluoro-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
- SMILES
- [H][C@]1(O[C@](O)(C(O)=O)[C@]([H])(F)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5327010
- PubChem Substance
- 46505654
- ChemSpider
- 4484278
- ZINC
- ZINC000033836617
- PDBe Ligand
- FKD
- PDB Entries
- 2ags / 2xzk / 7p1e / 7p1r
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 207.0 mg/mL ALOGPS logP -1.6 ALOGPS logP -3.3 Chemaxon logS -0.14 ALOGPS pKa (Strongest Acidic) 3 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 167.91 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 52.5 m3·mol-1 Chemaxon Polarizability 23.36 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5703 Blood Brain Barrier + 0.7818 Caco-2 permeable - 0.7317 P-glycoprotein substrate Non-substrate 0.6254 P-glycoprotein inhibitor I Non-inhibitor 0.8989 P-glycoprotein inhibitor II Non-inhibitor 0.9822 Renal organic cation transporter Non-inhibitor 0.931 CYP450 2C9 substrate Non-substrate 0.8921 CYP450 2D6 substrate Non-substrate 0.8687 CYP450 3A4 substrate Non-substrate 0.7058 CYP450 1A2 substrate Non-inhibitor 0.9603 CYP450 2C9 inhibitor Non-inhibitor 0.9716 CYP450 2D6 inhibitor Non-inhibitor 0.9462 CYP450 2C19 inhibitor Non-inhibitor 0.9542 CYP450 3A4 inhibitor Non-inhibitor 0.9294 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9816 Ames test Non AMES toxic 0.7192 Carcinogenicity Non-carcinogens 0.9429 Biodegradation Not ready biodegradable 0.6163 Rat acute toxicity 1.9518 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9824 hERG inhibition (predictor II) Non-inhibitor 0.9236
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-02g9-9420000000-b759284ba6b1995a19db Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0090000000-2082e365f228da1c70f1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2190000000-c62580f3ee27ef16a62b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-015j-3790000000-6f7a994727746b7dcf95 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052s-8690000000-4b5678c29e89c7868431 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02i6-9630000000-aab581160fd292865588 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06ri-9300000000-fb84ff8e3cd4d634ab48 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]- 146.43062 predictedDeepCCS 1.0 (2019) [M+H]+ 148.32465 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.01015 predictedDeepCCS 1.0 (2019)
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52