NAV

4-Deoxy-4-Amino-Beta-D-Glucose

Identification

Generic Name
4-Deoxy-4-Amino-Beta-D-Glucose
DrugBank Accession Number
DB03291
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 179.1711
Monoisotopic: 179.079372531
Chemical Formula
C6H13NO5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 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
Aminosaccharides / Oxanes / 1,3-aminoalcohols / Secondary alcohols / Hemiacetals / 1,2-aminoalcohols / Polyols / Oxacyclic compounds / Primary alcohols / Monoalkylamines
show 1 more
Substituents
1,2-aminoalcohol / 1,3-aminoalcohol / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino saccharide / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organic nitrogen compound
show 9 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BXZVZSSSRTUQJP-DVKNGEFBSA-N
InChI
InChI=1S/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6+/m1/s1
IUPAC Name
(2S,3R,4S,5S,6S)-5-amino-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES
[H][C@]1(N)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)O[C@]1([H])CO

References

General References
Not Available
PubChem Compound
17753995
PubChem Substance
46506942
ChemSpider
16743988
PDBe Ligand
GDA
PDB Entries
1ocb

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 Solubility537.0 mg/mLALOGPS
logP-2.7ALOGPS
logP-3Chemaxon
logS0.48ALOGPS
pKa (Strongest Acidic)11.32Chemaxon
pKa (Strongest Basic)8.18Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area116.17 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity37.58 m3·mol-1Chemaxon
Polarizability16.71 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8589
Blood Brain Barrier-0.9143
Caco-2 permeable-0.8221
P-glycoprotein substrateNon-substrate0.7833
P-glycoprotein inhibitor INon-inhibitor0.9452
P-glycoprotein inhibitor IINon-inhibitor0.976
Renal organic cation transporterNon-inhibitor0.9261
CYP450 2C9 substrateNon-substrate0.8377
CYP450 2D6 substrateNon-substrate0.8469
CYP450 3A4 substrateNon-substrate0.7168
CYP450 1A2 substrateNon-inhibitor0.9503
CYP450 2C9 inhibitorNon-inhibitor0.9347
CYP450 2D6 inhibitorNon-inhibitor0.9494
CYP450 2C19 inhibitorNon-inhibitor0.9115
CYP450 3A4 inhibitorNon-inhibitor0.9777
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9769
Ames testNon AMES toxic0.7558
CarcinogenicityNon-carcinogens0.9716
BiodegradationReady biodegradable0.8286
Rat acute toxicity1.2287 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9659
hERG inhibition (predictor II)Non-inhibitor0.969
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-MSsplash10-0bvi-9400000000-2f1c19f040366152326c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0900000000-64c4734f66bd30db0a17
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9400000000-ed7aac167f52d9dcd29f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-8900000000-9a76e98a10d950697f1d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-9200000000-93adb107d11562475aab
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9100000000-3b87c5fe3ea5a1b59ca5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-8f77425cc5d8943ca36b
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]-137.68779
predicted
DeepCCS 1.0 (2019)
[M+H]+139.92958
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.0751
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52