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Menadiol diphosphate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Menadiol diphosphate
DrugBank Accession Number
DB14650
Background

Not Available

Type
Small Molecule
Groups
Approved, Nutraceutical
Structure
3D
Similar Structures
Weight
Average: 334.1557
Monoisotopic: 334.000740384
Chemical Formula
C11H12O8P2
Synonyms
  • 2-methyl-1,4-naphthalenediol diphosphate
  • Menadiol bis(dihydrogen phosphate)
  • Menadiol phosphate
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Pharmacology

Indication

Not Available

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Associated Conditions
Indication TypeIndicationCombined Product DetailsApproval LevelAge GroupPatient CharacteristicsDose Form
Used in combination to preventSevere anemiaCombination Product in combination with: Riboflavin (DB00140), Cholecalciferol (DB00169), Thiamine (DB00152), Calcium lactate (DB13231), Ferrous gluconate (DB14488), Ammonium molybdate (DB11128), Nicotinamide (DB02701), Calcium Phosphate (DB11348), Ascorbic acid (DB00126)••• •••••••••• ••••••
Used in combination to treatSevere anemiaCombination Product in combination with: Riboflavin (DB00140), Calcium lactate (DB13231), Nicotinamide (DB02701), Calcium Phosphate (DB11348), Ammonium molybdate (DB11128), Ferrous gluconate (DB14488), Cholecalciferol (DB00169), Ascorbic acid (DB00126), Thiamine (DB00152)••• •••••••••• ••••••
Contraindications & Blackbox Warnings
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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

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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Menadiol sodium diphosphate2OVL75B30W6700-42-1QIWDGSYHBCMXSI-UHFFFAOYSA-J

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Aryl phosphomonoesters / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homopolycyclic compound / Aryl phosphate / Aryl phosphomonoester / Hydrocarbon derivative / Naphthalene / Organic oxide / Organic oxygen compound / Organic phosphoric acid derivative / Organooxygen compound / Phosphoric acid ester
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
GRL65FEU3T
CAS number
84-98-0
InChI Key
JTNHOVZOOVVGHI-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)
IUPAC Name
{[3-methyl-4-(phosphonooxy)naphthalen-1-yl]oxy}phosphonic acid
SMILES
CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0032721
PubChem Compound
8556
ChemSpider
8238
ChEBI
134713
ChEMBL
CHEMBL1201348
ZINC
ZINC000001542933

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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.854 mg/mLALOGPS
logP0.84ALOGPS
logP1.56Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.47Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.52 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity73.26 m3·mol-1Chemaxon
Polarizability27.43 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0uea-4094000000-4107530b0b6887cca2df
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0019000000-f5fba6cfe9dc7412e7fc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052u-2940000000-11d65ff180d9379da37a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4716d63ea959ddde25c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-311a84cf7c23e2518da6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-66aa577add60e5086797
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-20877bf3eb810766c71a
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]-179.474805
predicted
DarkChem Lite v0.1.0
[M-H]-154.55573
predicted
DeepCCS 1.0 (2019)
[M+H]+156.914
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.5849
predicted
DeepCCS 1.0 (2019)

Drug created at September 01, 2018 23:36 / Updated at June 12, 2020 16:53