NAV

2-Deoxy-Glucose-6-Phosphate

Identification

Generic Name
2-Deoxy-Glucose-6-Phosphate
DrugBank Accession Number
DB02604
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 244.1364
Monoisotopic: 244.034803904
Chemical Formula
C6H13O8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle formNot 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 hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexose phosphates
Alternative Parents
Monosaccharide phosphates / Monoalkyl phosphates / Oxanes / Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Hemiacetal / Hexose phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
ZFR70WJ2SL
CAS number
Not Available
InChI Key
UQJFZAAGZAYVKZ-KAZBKCHUSA-N
InChI
InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1
IUPAC Name
{[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid
SMILES
O[C@H]1C[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O1

References

General References
Not Available
PubChem Compound
46936435
PubChem Substance
46506221
ChemSpider
26329770
ZINC
ZINC000004097096
PDBe Ligand
0NZ
PDB Entries
4f9o

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 Solubility33.4 mg/mLALOGPS
logP-2.1ALOGPS
logP-2.2Chemaxon
logS-0.86ALOGPS
pKa (Strongest Acidic)1.22Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area136.68 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity45.29 m3·mol-1Chemaxon
Polarizability20.22 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9877
Blood Brain Barrier+0.7726
Caco-2 permeable-0.7213
P-glycoprotein substrateNon-substrate0.6385
P-glycoprotein inhibitor INon-inhibitor0.7977
P-glycoprotein inhibitor IINon-inhibitor0.987
Renal organic cation transporterNon-inhibitor0.9165
CYP450 2C9 substrateNon-substrate0.8237
CYP450 2D6 substrateNon-substrate0.8327
CYP450 3A4 substrateNon-substrate0.5759
CYP450 1A2 substrateNon-inhibitor0.9182
CYP450 2C9 inhibitorNon-inhibitor0.9113
CYP450 2D6 inhibitorNon-inhibitor0.9168
CYP450 2C19 inhibitorNon-inhibitor0.8852
CYP450 3A4 inhibitorNon-inhibitor0.9786
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9864
Ames testNon AMES toxic0.7884
CarcinogenicityNon-carcinogens0.9223
BiodegradationReady biodegradable0.5555
Rat acute toxicity2.2289 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.897
hERG inhibition (predictor II)Non-inhibitor0.88
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-9420000000-a1aaaf7a2b76800ed6f2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9010000000-25032a6a14f30b992f05
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9000000000-559ffc245e564b46d473
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9100000000-e543ca3f2798c2addc26
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b8fcf4cc180fb850376a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-9200000000-e2246442038c5d03799e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-96f6611a51c661010a05
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]-140.88237
predicted
DeepCCS 1.0 (2019)
[M+H]+143.27794
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.73238
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glycogen phosphorylase, muscle form
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
Gene Name
PYGM
Uniprot ID
P11217
Uniprot Name
Glycogen phosphorylase, muscle form
Molecular Weight
97091.265 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 August 01, 2020 13:44