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3-deoxy-D-lyxo-hexonic acid

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Overview

Structure
DrugBank ID
DB02807
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
3-deoxy-D-lyxo-hexonic acid
DrugBank Accession Number
DB02807
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 180.1559
Monoisotopic: 180.063388116
Chemical Formula
C6H12O6
Synonyms
  • D-2-keto-3-deoxygalactonate
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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
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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 medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Medium-chain hydroxy acids and derivatives
Direct Parent
Medium-chain hydroxy acids and derivatives
Alternative Parents
Medium-chain fatty acids / Hydroxy fatty acids / Alpha hydroxy acids and derivatives / Secondary alcohols / Polyols / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Alcohol / Aliphatic acyclic compound / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl / Hydrocarbon derivative / Hydroxy fatty acid
show 9 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YGMNHEPVTNXLLS-MROZADKFSA-N
InChI
InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1
IUPAC Name
(2S,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid
SMILES
[H][C@](O)(C[C@@]([H])(O)[C@]([H])(O)CO)C(O)=O

References

General References
Not Available
PubChem Compound
5289313
PubChem Substance
46508069
ChemSpider
4451304
ZINC
ZINC000001696607
PDBe Ligand
RSH
PDB Entries
1w3t / 3nev

Clinical Trials

Clinical Trials
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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 Solubility255.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.7Chemaxon
logS0.15ALOGPS
pKa (Strongest Acidic)3.57Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area118.22 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity37.17 m3·mol-1Chemaxon
Polarizability16.19 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6161
Blood Brain Barrier+0.5658
Caco-2 permeable-0.8917
P-glycoprotein substrateNon-substrate0.6486
P-glycoprotein inhibitor INon-inhibitor0.973
P-glycoprotein inhibitor IINon-inhibitor0.9663
Renal organic cation transporterNon-inhibitor0.9453
CYP450 2C9 substrateNon-substrate0.8627
CYP450 2D6 substrateNon-substrate0.8857
CYP450 3A4 substrateNon-substrate0.7261
CYP450 1A2 substrateNon-inhibitor0.8895
CYP450 2C9 inhibitorNon-inhibitor0.9334
CYP450 2D6 inhibitorNon-inhibitor0.9397
CYP450 2C19 inhibitorNon-inhibitor0.9428
CYP450 3A4 inhibitorNon-inhibitor0.9325
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9769
Ames testNon AMES toxic0.9178
CarcinogenicityNon-carcinogens0.8474
BiodegradationReady biodegradable0.9664
Rat acute toxicity1.5663 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.989
hERG inhibition (predictor II)Non-inhibitor0.9202
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-MSsplash10-03xr-9300000000-2c51a274d3829236fb3d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-2900000000-b109f8e3cc079d84e6ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-081a8ab1d515caf258b5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-4b547f2dff9297f573b6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0072-9100000000-d3b38d2448ca880c2985
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-121363b428aca2a05268
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-5dffa8496a5a30327523
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]-132.31303
predicted
DeepCCS 1.0 (2019)
[M+H]+134.70915
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.58922
predicted
DeepCCS 1.0 (2019)

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