Oxiranpseudoglucose
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Identification
- Generic Name
- Oxiranpseudoglucose
- DrugBank Accession Number
- DB02394
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 176.1672
Monoisotopic: 176.068473494 - Chemical Formula
- C7H12O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclomaltodextrin glucanotransferase Not Available Bacillus circulans - 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 oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxepanes
- Sub Class
- Not Available
- Direct Parent
- Oxepanes
- Alternative Parents
- Cyclitols and derivatives / Secondary alcohols / Polyols / Oxacyclic compounds / Epoxides / Dialkyl ethers / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Cyclic alcohol / Cyclitol or derivatives / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BDIDRHMZXLEMIZ-CXNFULCWSA-N
- InChI
- InChI=1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4+,5+,6-,7+/m0/s1
- IUPAC Name
- (1S,2S,3R,4S,6R)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
- SMILES
- [H][C@@]12C[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]1(CO)O2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289076
- PubChem Substance
- 46506050
- ChemSpider
- 4451111
- ZINC
- ZINC000033821452
- PDBe Ligand
- OPG
- PDB Entries
- 6cgt
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 1160.0 mg/mL ALOGPS logP -2.2 ALOGPS logP -2.7 Chemaxon logS 0.82 ALOGPS pKa (Strongest Acidic) 12.63 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 93.45 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 37.35 m3·mol-1 Chemaxon Polarizability 16.36 Å3 Chemaxon Number of Rings 2 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 + 0.6024 Blood Brain Barrier + 0.616 Caco-2 permeable - 0.7629 P-glycoprotein substrate Substrate 0.5921 P-glycoprotein inhibitor I Non-inhibitor 0.9214 P-glycoprotein inhibitor II Non-inhibitor 0.9847 Renal organic cation transporter Non-inhibitor 0.8963 CYP450 2C9 substrate Non-substrate 0.8243 CYP450 2D6 substrate Non-substrate 0.8445 CYP450 3A4 substrate Non-substrate 0.5735 CYP450 1A2 substrate Non-inhibitor 0.9067 CYP450 2C9 inhibitor Non-inhibitor 0.9204 CYP450 2D6 inhibitor Non-inhibitor 0.9369 CYP450 2C19 inhibitor Non-inhibitor 0.8863 CYP450 3A4 inhibitor Non-inhibitor 0.9407 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9829 Ames test AMES toxic 0.6547 Carcinogenicity Non-carcinogens 0.9343 Biodegradation Not ready biodegradable 0.7818 Rat acute toxicity 2.0516 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9825 hERG inhibition (predictor II) Non-inhibitor 0.8594
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-8900000000-2e893a0ca08d136e58d1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-83171e7e0b4a284e32f3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-2900000000-8ecd722d827ea5e0a989 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-2bbbb70568644523f553 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056s-3900000000-5972fe2244e1fddebfc5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-91975f8c8315eec43e6a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6u-6900000000-4c74457deb4aef7c788e 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]- 136.58952 predictedDeepCCS 1.0 (2019) [M+H]+ 138.76556 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.62201 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclomaltodextrin glucanotransferase
- Kind
- Protein
- Organism
- Bacillus circulans
- Pharmacological action
- Unknown
- General Function
- Starch binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P30920
- Uniprot Name
- Cyclomaltodextrin glucanotransferase
- Molecular Weight
- 78046.265 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16