2-Deoxy-alpha-D-galactopyranose
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Identification
- Generic Name
- 2-Deoxy-alpha-D-galactopyranose
- DrugBank Accession Number
- DB04382
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 164.1565
Monoisotopic: 164.068473494 - Chemical Formula
- C6H12O5
- Synonyms
- 2-Deoxy-alpha-D-lyxo-hexopyranose
- 2-deoxy-beta-D-galactose
- 2-Deoxy-α-D-lyxo-hexopyranose
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-galactosidase 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 hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Hexoses
- Alternative Parents
- Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organoheterocyclic compound / Oxacycle / Oxane / Polyol / Primary alcohol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 87447VW8UN
- CAS number
- 14215-77-1
- InChI Key
- PMMURAAUARKVCB-ARQDHWQXSA-N
- InChI
- InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6-/m1/s1
- IUPAC Name
- (2S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
- SMILES
- OC[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446586
- PubChem Substance
- 46507073
- ChemSpider
- 393904
- ZINC
- ZINC000003860326
- PDBe Ligand
- 2DG
- PDB Entries
- 1jz3 / 1jz4 / 4ccd / 4duv / 6qud
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 984.0 mg/mL ALOGPS logP -2.5 ALOGPS logP -2 Chemaxon logS 0.78 ALOGPS pKa (Strongest Acidic) 12.29 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.15 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 34.41 m3·mol-1 Chemaxon Polarizability 15.29 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 - 0.6922 Blood Brain Barrier + 0.5304 Caco-2 permeable - 0.8684 P-glycoprotein substrate Non-substrate 0.6448 P-glycoprotein inhibitor I Non-inhibitor 0.9436 P-glycoprotein inhibitor II Non-inhibitor 0.9738 Renal organic cation transporter Non-inhibitor 0.8973 CYP450 2C9 substrate Non-substrate 0.8591 CYP450 2D6 substrate Non-substrate 0.8744 CYP450 3A4 substrate Non-substrate 0.6865 CYP450 1A2 substrate Non-inhibitor 0.9823 CYP450 2C9 inhibitor Non-inhibitor 0.976 CYP450 2D6 inhibitor Non-inhibitor 0.9613 CYP450 2C19 inhibitor Non-inhibitor 0.9644 CYP450 3A4 inhibitor Non-inhibitor 0.9776 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9888 Ames test Non AMES toxic 0.8531 Carcinogenicity Non-carcinogens 0.9609 Biodegradation Ready biodegradable 0.9092 Rat acute toxicity 1.0409 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9482 hERG inhibition (predictor II) Non-inhibitor 0.9383
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0007-9400000000-770d261544423bba97c9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-427c364d2dc36db23d32 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0j4l-3900000000-176979e2d2bffc46566f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00p0-9800000000-d8577ccaab25d822d00e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-9100000000-91b7a7707d9fa0900428 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ba-9000000000-91f01842f44270053c8e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-84d5779494179de5b4aa 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]- 131.16876 predictedDeepCCS 1.0 (2019) [M+H]+ 133.49388 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.00911 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-galactosidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Not Available
- Gene Name
- lacZ
- Uniprot ID
- P00722
- Uniprot Name
- Beta-galactosidase
- Molecular Weight
- 116482.045 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52