NAV

4,6-Dideoxyglucose

Identification

Generic Name
4,6-Dideoxyglucose
DrugBank Accession Number
DB01841
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 148.1571
Monoisotopic: 148.073558872
Chemical Formula
C6H12O4
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNeopullulanase 1Not AvailableThermoactinomyces vulgaris
UCyclomaltodextrin glucanotransferaseNot AvailableBacillus sp. (strain 1011)
UGlucan 1,4-alpha-maltohexaosidaseNot AvailableBacillus sp. (strain 707)
UAlpha-amylaseNot AvailableBacillus subtilis (strain 168)
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 / 1,2-diols / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Oxane / Polyol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BJBURJZEESAQPG-MOJAZDJTSA-N
InChI
InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1
IUPAC Name
(2S,3R,4S,6R)-6-methyloxane-2,3,4-triol
SMILES
[H][C@@]1(C)C[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)O1

References

General References
Not Available
PubChem Compound
5288437
PubChem Substance
46507152
ChemSpider
4450626
ZINC
ZINC000012501177
PDBe Ligand
GLD
PDB Entries
1e3z / 1ua7 / 1uh3 / 1uks / 1ukt / 1v3l / 1v3m / 1wpc / 3bc9

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 Solubility904.0 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.2Chemaxon
logS0.79ALOGPS
pKa (Strongest Acidic)11.33Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area69.92 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity33.28 m3·mol-1Chemaxon
Polarizability14.6 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5321
Blood Brain Barrier+0.5292
Caco-2 permeable-0.769
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9371
P-glycoprotein inhibitor IINon-inhibitor0.9952
Renal organic cation transporterNon-inhibitor0.9506
CYP450 2C9 substrateNon-substrate0.8031
CYP450 2D6 substrateNon-substrate0.8499
CYP450 3A4 substrateNon-substrate0.6324
CYP450 1A2 substrateNon-inhibitor0.9655
CYP450 2C9 inhibitorNon-inhibitor0.9701
CYP450 2D6 inhibitorNon-inhibitor0.9559
CYP450 2C19 inhibitorNon-inhibitor0.9637
CYP450 3A4 inhibitorNon-inhibitor0.9539
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9885
Ames testNon AMES toxic0.7654
CarcinogenicityNon-carcinogens0.9585
BiodegradationReady biodegradable0.8112
Rat acute toxicity1.5566 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9753
hERG inhibition (predictor II)Non-inhibitor0.9631
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-MSsplash10-000x-9300000000-df83559d5cea36dbfcee
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1900000000-0d034c6be9d4111b6166
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9100000000-7a727c473da0c7b8a486
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9100000000-ba34ec07c46913c6d478
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-053f-9500000000-114502089389c5a4b997
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-b64b886d99143dfd28da
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9100000000-27301979fc75da6a181b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.21529
predicted
DeepCCS 1.0 (2019)
[M+H]+132.60745
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.89873
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Neopullulanase 1
Kind
Protein
Organism
Thermoactinomyces vulgaris
Pharmacological action
Unknown
General Function
Neopullulanase activity
Specific Function
Endohydrolysis of 1,4-alpha-glucosidic linkages in pullulan to form panose. Also hydrolyzes cyclodextrins.
Gene Name
tvaI
Uniprot ID
Q60053
Uniprot Name
Neopullulanase 1
Molecular Weight
74295.435 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]
Details2. Cyclomaltodextrin glucanotransferase
Kind
Protein
Organism
Bacillus sp. (strain 1011)
Pharmacological action
Unknown
General Function
Starch binding
Specific Function
Not Available
Gene Name
cgt
Uniprot ID
P05618
Uniprot Name
Cyclomaltodextrin glucanotransferase
Molecular Weight
78340.03 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]
Details3. Glucan 1,4-alpha-maltohexaosidase
Kind
Protein
Organism
Bacillus sp. (strain 707)
Pharmacological action
Unknown
General Function
Glucan 1,4-alpha-maltohexaosidase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P19571
Uniprot Name
Glucan 1,4-alpha-maltohexaosidase
Molecular Weight
59008.445 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]
Details4. Alpha-amylase
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
amyE
Uniprot ID
P00691
Uniprot Name
Alpha-amylase
Molecular Weight
72377.4 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]
Details5. Cyclomaltodextrin 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
  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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52