NAV

2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate

Identification

Generic Name
2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate
DrugBank Accession Number
DB01840
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 242.1636
Monoisotopic: 242.055539346
Chemical Formula
C7H15O7P
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Organic phosphonic acids
Direct Parent
Organic phosphonic acids
Alternative Parents
Secondary alcohols / Polyols / Primary alcohols / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound / Polyol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CZQSGBWQBMZTMQ-AEVYZNAZSA-N
InChI
InChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1
IUPAC Name
[(1E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-en-1-yl]phosphonic acid
SMILES
OCC[C@@H](O)[C@H](O)[C@H](O)\C=C\P(O)(O)=O

References

General References
Not Available
PubChem Compound
448372
PubChem Substance
46508308
ChemSpider
395193
ZINC
ZINC000005828783
PDBe Ligand
D6P
PDB Entries
1rm0

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 Solubility21.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.4Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.54Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area138.45 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity51.54 m3·mol-1Chemaxon
Polarizability21.1 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8081
Blood Brain Barrier+0.8325
Caco-2 permeable-0.7029
P-glycoprotein substrateNon-substrate0.7014
P-glycoprotein inhibitor INon-inhibitor0.9142
P-glycoprotein inhibitor IINon-inhibitor0.9788
Renal organic cation transporterNon-inhibitor0.9396
CYP450 2C9 substrateNon-substrate0.7817
CYP450 2D6 substrateNon-substrate0.827
CYP450 3A4 substrateNon-substrate0.6141
CYP450 1A2 substrateNon-inhibitor0.8298
CYP450 2C9 inhibitorNon-inhibitor0.8733
CYP450 2D6 inhibitorNon-inhibitor0.9057
CYP450 2C19 inhibitorNon-inhibitor0.8688
CYP450 3A4 inhibitorNon-inhibitor0.9259
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9589
Ames testNon AMES toxic0.8407
CarcinogenicityNon-carcinogens0.7743
BiodegradationReady biodegradable0.786
Rat acute toxicity1.9683 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8683
hERG inhibition (predictor II)Non-inhibitor0.8878
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-MSsplash10-00vr-4910000000-716d2fc5ecf0ad34e116
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05r3-0790000000-308648a0f5f67dfa2067
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0910000000-122fc8b532555a02d6cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-7910000000-352707b8eaf84a20388e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-5900000000-2f765cbf4e09fe7e564c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9200000000-421767ea900731b6ccc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-7fdd01b214009047747d
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]-153.49355
predicted
DeepCCS 1.0 (2019)
[M+H]+155.88918
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.85626
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