(3R,4R,5S,6R)-6-Fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate
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Identification
- Generic Name
- (3R,4R,5S,6R)-6-Fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate
- DrugBank Accession Number
- DB03586
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 167.1124
Monoisotopic: 167.035576571 - Chemical Formula
- C5H8FO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-xylosidase Not Available Escherichia coli (strain K12) - 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 monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharides
- Alternative Parents
- Oxanes / Secondary alcohols / Fluorohydrins / Polyols / Oxacyclic compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides / Alkoxides show 1 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alkoxide / Alkyl fluoride / Alkyl halide / Fluorohydrin / Halohydrin / Hydrocarbon derivative / Monosaccharide / Organic anion show 8 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
- CSWSGZBYLQUXQI-ZAMRNKCBSA-N
- InChI
- InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1
- IUPAC Name
- (3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxyoxan-2-olate
- SMILES
- [H][C@]1(F)OC([O-])[C@H](O)[C@@H](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1xsk
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 441.0 mg/mL ALOGPS logP -1.5 ALOGPS logP -1.9 Chemaxon logS 0.38 ALOGPS pKa (Strongest Acidic) 11.18 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.98 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.16 m3·mol-1 Chemaxon Polarizability 13.09 Å3 Chemaxon Number of Rings 1 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 - 0.9561 Blood Brain Barrier + 0.8283 Caco-2 permeable - 0.5814 P-glycoprotein substrate Non-substrate 0.7023 P-glycoprotein inhibitor I Non-inhibitor 0.9715 P-glycoprotein inhibitor II Non-inhibitor 0.9927 Renal organic cation transporter Non-inhibitor 0.946 CYP450 2C9 substrate Non-substrate 0.8823 CYP450 2D6 substrate Non-substrate 0.8743 CYP450 3A4 substrate Non-substrate 0.7221 CYP450 1A2 substrate Non-inhibitor 0.9072 CYP450 2C9 inhibitor Non-inhibitor 0.9196 CYP450 2D6 inhibitor Non-inhibitor 0.9214 CYP450 2C19 inhibitor Non-inhibitor 0.9242 CYP450 3A4 inhibitor Non-inhibitor 0.8018 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9471 Ames test Non AMES toxic 0.8669 Carcinogenicity Non-carcinogens 0.9151 Biodegradation Not ready biodegradable 0.8176 Rat acute toxicity 2.3763 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9702 hERG inhibition (predictor II) Non-inhibitor 0.9617
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 127.926994 predictedDeepCCS 1.0 (2019) [M+H]+ 130.08237 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.02852 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-xylosidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Xyloglucan 1,6-alpha-xylosidase activity
- Specific Function
- Can catalyze the transfer of alpha-xylosyl residue from alpha-xyloside to xylose, glucose, mannose, fructose, maltose, isomaltose, nigerose, kojibiose, sucrose and trehalose.
- Gene Name
- yicI
- Uniprot ID
- P31434
- Uniprot Name
- Alpha-xylosidase
- Molecular Weight
- 88078.905 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52