NAV

2,3-Dideoxyfucose

Identification

Generic Name
2,3-Dideoxyfucose
DrugBank Accession Number
DB03872
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 132.1577
Monoisotopic: 132.07864425
Chemical Formula
C6H12O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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 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 / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Oxane / Secondary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZCYMCBOUZXAAJG-NGJCXOISSA-N
InChI
InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1
IUPAC Name
(2R,5S,6R)-6-methyloxane-2,5-diol
SMILES
[H][C@]1(O)CC[C@]([H])(O)[C@@]([H])(C)O1

References

General References
Not Available
PubChem Compound
5287900
PubChem Substance
46506455
ChemSpider
4450177
PDBe Ligand
CDR
PDB Entries
1d83 / 1vaq / 5xew / 5yze / 6j0i / 6l76

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 Solubility707.0 mg/mLALOGPS
logP-0.58ALOGPS
logP-0.28Chemaxon
logS0.73ALOGPS
pKa (Strongest Acidic)12.45Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.69 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity32.08 m3·mol-1Chemaxon
Polarizability13.7 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9121
Blood Brain Barrier+0.6476
Caco-2 permeable+0.5716
P-glycoprotein substrateNon-substrate0.542
P-glycoprotein inhibitor INon-inhibitor0.8741
P-glycoprotein inhibitor IINon-inhibitor0.9831
Renal organic cation transporterNon-inhibitor0.8899
CYP450 2C9 substrateNon-substrate0.8061
CYP450 2D6 substrateNon-substrate0.8508
CYP450 3A4 substrateNon-substrate0.6248
CYP450 1A2 substrateNon-inhibitor0.9522
CYP450 2C9 inhibitorNon-inhibitor0.975
CYP450 2D6 inhibitorNon-inhibitor0.9734
CYP450 2C19 inhibitorNon-inhibitor0.955
CYP450 3A4 inhibitorNon-inhibitor0.9909
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9867
Ames testNon AMES toxic0.8423
CarcinogenicityNon-carcinogens0.9563
BiodegradationReady biodegradable0.6518
Rat acute toxicity1.5307 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9518
hERG inhibition (predictor II)Non-inhibitor0.9171
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-MSsplash10-004l-9200000000-62cea28dad19dab00d3c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-9500000000-7930d895008fc4c225d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01pt-9700000000-545cf7ed111211db6538
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7c-9200000000-cc5b95e75b0ea869ee40
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aou-9100000000-58b1c59f1b615c0a2805
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9100000000-d028cd1b8ef3d71eba7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4u-9000000000-2619f022b09708ee86f6
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]-130.54633
predicted
DeepCCS 1.0 (2019)
[M+H]+132.54831
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.8716
predicted
DeepCCS 1.0 (2019)

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