Oxiranpseudoglucose

Identification

Generic Name
Oxiranpseudoglucose
DrugBank Accession Number
DB02394
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 176.1672
Monoisotopic: 176.068473494
Chemical Formula
C7H12O5
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclomaltodextrin glucanotransferaseNot AvailableBacillus 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
Adverseeffects
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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 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
PubChem Compound
5289076
PubChem Substance
46506050
ChemSpider
4451111
ZINC
ZINC000033821452
PDBe Ligand
OPG
PDB Entries
6cgt

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 Solubility1160.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-2.7ChemAxon
logS0.82ALOGPS
pKa (Strongest Acidic)12.63ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area93.45 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.35 m3·mol-1ChemAxon
Polarizability16.36 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6024
Blood Brain Barrier+0.616
Caco-2 permeable-0.7629
P-glycoprotein substrateSubstrate0.5921
P-glycoprotein inhibitor INon-inhibitor0.9214
P-glycoprotein inhibitor IINon-inhibitor0.9847
Renal organic cation transporterNon-inhibitor0.8963
CYP450 2C9 substrateNon-substrate0.8243
CYP450 2D6 substrateNon-substrate0.8445
CYP450 3A4 substrateNon-substrate0.5735
CYP450 1A2 substrateNon-inhibitor0.9067
CYP450 2C9 inhibitorNon-inhibitor0.9204
CYP450 2D6 inhibitorNon-inhibitor0.9369
CYP450 2C19 inhibitorNon-inhibitor0.8863
CYP450 3A4 inhibitorNon-inhibitor0.9407
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9829
Ames testAMES toxic0.6547
CarcinogenicityNon-carcinogens0.9343
BiodegradationNot ready biodegradable0.7818
Rat acute toxicity2.0516 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9825
hERG inhibition (predictor II)Non-inhibitor0.8594
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created on June 13, 2005 13:24 / Updated on July 02, 2020 13:16