NAV

2-Deoxy-Glucitol-6-Phosphate

Identification

Generic Name
2-Deoxy-Glucitol-6-Phosphate
DrugBank Accession Number
DB04516
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 246.1523
Monoisotopic: 246.050453968
Chemical Formula
C6H15O8P
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
TargetActionsOrganism
UInositol-3-phosphate synthase 1Not 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 monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharide phosphates
Alternative Parents
Monoalkyl phosphates / Secondary alcohols / 1,2-diols / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
1,2-diol / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide / Organic phosphoric acid derivative / Phosphoric acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KLPBNGZTTQNYHR-PBXRRBTRSA-N
InChI
InChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1
IUPAC Name
{[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid
SMILES
[H][C@@](O)(CCO)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

References

General References
Not Available
PubChem Compound
49866901
PubChem Substance
46508873
ChemSpider
25057123
ZINC
ZINC000005828787
PDBe Ligand
DG6
PDB Entries
1jki

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 Solubility28.2 mg/mLALOGPS
logP-2.1ALOGPS
logP-3.2Chemaxon
logS-0.94ALOGPS
pKa (Strongest Acidic)1.49Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area147.68 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity48.18 m3·mol-1Chemaxon
Polarizability20.79 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9398
Blood Brain Barrier+0.7164
Caco-2 permeable-0.7023
P-glycoprotein substrateNon-substrate0.6757
P-glycoprotein inhibitor INon-inhibitor0.8352
P-glycoprotein inhibitor IINon-inhibitor0.9052
Renal organic cation transporterNon-inhibitor0.9124
CYP450 2C9 substrateNon-substrate0.8319
CYP450 2D6 substrateNon-substrate0.8245
CYP450 3A4 substrateNon-substrate0.6311
CYP450 1A2 substrateNon-inhibitor0.8615
CYP450 2C9 inhibitorNon-inhibitor0.8771
CYP450 2D6 inhibitorNon-inhibitor0.9182
CYP450 2C19 inhibitorNon-inhibitor0.8557
CYP450 3A4 inhibitorNon-inhibitor0.9555
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.97
Ames testNon AMES toxic0.8516
CarcinogenicityNon-carcinogens0.7564
BiodegradationReady biodegradable0.5779
Rat acute toxicity1.8482 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8097
hERG inhibition (predictor II)Non-inhibitor0.7975
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-MSsplash10-002b-8920000000-80b086b57377ed12071c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ta-4090000000-c67bfc90217b1f26a659
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-7900000000-1192db69c9bd4fd21995
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-42563c2bd8b62a6e8f79
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9700000000-9885f525eeadda7f9c44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-6c65de25e1f1df453594
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-4157a0952c3a88f249cd
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]-142.12077
predicted
DeepCCS 1.0 (2019)
[M+H]+144.51689
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.42952
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Inositol-3-phosphate synthase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Inositol-3-phosphate synthase activity
Specific Function
Key enzyme in myo-inositol biosynthesis pathway that catalyzes the conversion of glucose 6-phosphate to 1-myo-inositol 1-phosphate in a NAD-dependent manner. Rate-limiting enzyme in the synthesis o...
Gene Name
ISYNA1
Uniprot ID
Q9NPH2
Uniprot Name
Inositol-3-phosphate synthase 1
Molecular Weight
61067.285 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