NAV

2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol

Identification

Generic Name
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol
DrugBank Accession Number
DB03772
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 248.316
Monoisotopic: 248.162373878
Chemical Formula
C12H24O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHisto-blood group ABO system transferaseNot AvailableHumans
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
Oxanes / Secondary alcohols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Hexose monosaccharide / Hydrocarbon derivative / Organoheterocyclic compound / Oxacycle / Oxane / Primary alcohol / Secondary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
monocarboxylic acid (CHEBI:41971)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
TXGXIVBQPNUSRY-DDHJBXDOSA-N
InChI
InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
IUPAC Name
(2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol
SMILES
[H][C@@]1(O)C[C@@]([H])(O)[C@]([H])(OCCCCCC)O[C@]1([H])CO

References

General References
Not Available
PubChem Compound
448294
PubChem Substance
46508009
ChemSpider
395136
ZINC
ZINC000005973054
PDBe Ligand
DLG
PDB Entries
1r7t / 1r7u / 1wt2 / 4c2s

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 Solubility39.0 mg/mLALOGPS
logP0.4ALOGPS
logP0.61Chemaxon
logS-0.8ALOGPS
pKa (Strongest Acidic)13.23Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area79.15 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity62.65 m3·mol-1Chemaxon
Polarizability27.89 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6771
Blood Brain Barrier+0.5848
Caco-2 permeable-0.6865
P-glycoprotein substrateSubstrate0.6927
P-glycoprotein inhibitor INon-inhibitor0.6543
P-glycoprotein inhibitor IINon-inhibitor0.6989
Renal organic cation transporterNon-inhibitor0.8343
CYP450 2C9 substrateNon-substrate0.8362
CYP450 2D6 substrateNon-substrate0.832
CYP450 3A4 substrateNon-substrate0.565
CYP450 1A2 substrateNon-inhibitor0.899
CYP450 2C9 inhibitorNon-inhibitor0.9106
CYP450 2D6 inhibitorNon-inhibitor0.9301
CYP450 2C19 inhibitorNon-inhibitor0.758
CYP450 3A4 inhibitorNon-inhibitor0.7839
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9261
Ames testNon AMES toxic0.9036
CarcinogenicityNon-carcinogens0.9436
BiodegradationReady biodegradable0.713
Rat acute toxicity1.5947 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8889
hERG inhibition (predictor II)Non-inhibitor0.6462
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-MSsplash10-05uu-9330000000-419ce9beeee255ebf93f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-054n-9730000000-21b4bd1347a7a28f800f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0590000000-fbad277b49970af84476
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0540-9310000000-1a6beccc3463dd31a8e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-5920000000-53c2ca00ec777351a82b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-2e33851620db86c94c9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-8920000000-ea9c79a050200d453466
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]-155.08202
predicted
DeepCCS 1.0 (2019)
[M+H]+157.47758
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.3901
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Histo-blood group ABO system transferase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens: A, B, and H. A, B, and AB individuals express a glycosyltransferase activity...
Gene Name
ABO
Uniprot ID
P16442
Uniprot Name
Histo-blood group ABO system transferase
Molecular Weight
40933.555 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

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