2,3-Dideoxyfucose
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Identification
- Generic Name
- 2,3-Dideoxyfucose
- DrugBank Accession Number
- DB03872
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 132.1577
Monoisotopic: 132.07864425 - Chemical Formula
- C6H12O3
- Synonyms
- Not Available
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
- 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 oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxanes
- Sub Class
- Not Available
- Direct Parent
- Oxanes
- Alternative Parents
- Secondary alcohols / Hemiacetals / Oxacyclic compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Oxane / Secondary alcohol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZCYMCBOUZXAAJG-NGJCXOISSA-N
- InChI
- InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1
- IUPAC Name
- (2R,5S,6R)-6-methyloxane-2,5-diol
- SMILES
- [H][C@]1(O)CC[C@]([H])(O)[C@@]([H])(C)O1
References
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 707.0 mg/mL ALOGPS logP -0.58 ALOGPS logP -0.28 Chemaxon logS 0.73 ALOGPS pKa (Strongest Acidic) 12.45 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 32.08 m3·mol-1 Chemaxon Polarizability 13.7 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 + 0.9121 Blood Brain Barrier + 0.6476 Caco-2 permeable + 0.5716 P-glycoprotein substrate Non-substrate 0.542 P-glycoprotein inhibitor I Non-inhibitor 0.8741 P-glycoprotein inhibitor II Non-inhibitor 0.9831 Renal organic cation transporter Non-inhibitor 0.8899 CYP450 2C9 substrate Non-substrate 0.8061 CYP450 2D6 substrate Non-substrate 0.8508 CYP450 3A4 substrate Non-substrate 0.6248 CYP450 1A2 substrate Non-inhibitor 0.9522 CYP450 2C9 inhibitor Non-inhibitor 0.975 CYP450 2D6 inhibitor Non-inhibitor 0.9734 CYP450 2C19 inhibitor Non-inhibitor 0.955 CYP450 3A4 inhibitor Non-inhibitor 0.9909 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9867 Ames test Non AMES toxic 0.8423 Carcinogenicity Non-carcinogens 0.9563 Biodegradation Ready biodegradable 0.6518 Rat acute toxicity 1.5307 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9518 hERG inhibition (predictor II) Non-inhibitor 0.9171
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004l-9200000000-62cea28dad19dab00d3c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-9500000000-7930d895008fc4c225d8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01pt-9700000000-545cf7ed111211db6538 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f7c-9200000000-cc5b95e75b0ea869ee40 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0aou-9100000000-58b1c59f1b615c0a2805 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9100000000-d028cd1b8ef3d71eba7b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4u-9000000000-2619f022b09708ee86f6 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]- 130.54633 predictedDeepCCS 1.0 (2019) [M+H]+ 132.54831 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.8716 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52