2,6-anhydro-3-deoxy-3-fluoronononic acid

Identification

Generic Name
2,6-anhydro-3-deoxy-3-fluoronononic acid
DrugBank Accession Number
DB04694
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
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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Pharmacodynamics

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
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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
PubChem Compound
5327010
PubChem Substance
46505654
ChemSpider
4484278
ZINC
ZINC000033836617
PDBe Ligand
FKD
PDB Entries
2ags / 2xzk / 7p1e / 7p1r

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility207.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-3.3Chemaxon
logS-0.14ALOGPS
pKa (Strongest Acidic)3Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area167.91 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity52.5 m3·mol-1Chemaxon
Polarizability23.36 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5703
Blood Brain Barrier+0.7818
Caco-2 permeable-0.7317
P-glycoprotein substrateNon-substrate0.6254
P-glycoprotein inhibitor INon-inhibitor0.8989
P-glycoprotein inhibitor IINon-inhibitor0.9822
Renal organic cation transporterNon-inhibitor0.931
CYP450 2C9 substrateNon-substrate0.8921
CYP450 2D6 substrateNon-substrate0.8687
CYP450 3A4 substrateNon-substrate0.7058
CYP450 1A2 substrateNon-inhibitor0.9603
CYP450 2C9 inhibitorNon-inhibitor0.9716
CYP450 2D6 inhibitorNon-inhibitor0.9462
CYP450 2C19 inhibitorNon-inhibitor0.9542
CYP450 3A4 inhibitorNon-inhibitor0.9294
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9816
Ames testNon AMES toxic0.7192
CarcinogenicityNon-carcinogens0.9429
BiodegradationNot ready biodegradable0.6163
Rat acute toxicity1.9518 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9824
hERG inhibition (predictor II)Non-inhibitor0.9236
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-02g9-9420000000-b759284ba6b1995a19db
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0090000000-2082e365f228da1c70f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2190000000-c62580f3ee27ef16a62b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015j-3790000000-6f7a994727746b7dcf95
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052s-8690000000-4b5678c29e89c7868431
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02i6-9630000000-aab581160fd292865588
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06ri-9300000000-fb84ff8e3cd4d634ab48
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.43062
predicted
DeepCCS 1.0 (2019)
[M+H]+148.32465
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.01015
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52