NAV

Methylinositol

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

Identification

Generic Name
Methylinositol
DrugBank Accession Number
DB12969
Background

Methylinositol has been used in trials studying the treatment of Dementia and Alzheimer's Disease.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 194.1825
Monoisotopic: 194.07903818
Chemical Formula
C7H14O6
Synonyms
  • Pinitol
External IDs
  • NDI 18
  • NIC5-15
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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
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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Cyclohexanols
Alternative Parents
Cyclitols and derivatives / Polyols / Dialkyl ethers / Hydrocarbon derivatives
Substituents
Aliphatic homomonocyclic compound / Cyclic alcohol / Cyclitol or derivatives / Cyclohexanol / Dialkyl ether / Ether / Hydrocarbon derivative / Polyol
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
pinitol (CHEBI:28548)
Affected organisms
Not Available

Chemical Identifiers

UNII
TF9HZN9T0M
CAS number
10284-63-6
InChI Key
DSCFFEYYQKSRSV-KLJZZCKASA-N
InChI
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1
IUPAC Name
(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol
SMILES
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0034222
KEGG Compound
C03844
PubChem Compound
164619
PubChem Substance
347829109
ChemSpider
10369209
BindingDB
50275563
RxNav
1435864
ChEBI
28548
ChEMBL
CHEMBL493737
ZINC
ZINC000100016113

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAlzheimer's Disease (AD) / Dementia2

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 Solubility544.0 mg/mLALOGPS
logP-2.7ALOGPS
logP-3.1Chemaxon
logS0.45ALOGPS
pKa (Strongest Acidic)12.36Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area110.38 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity40.53 m3·mol-1Chemaxon
Polarizability17.99 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-0h7i-4900000000-a49a1a34000c6d029ba2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-054k-0900000000-00bdf29125e8fc7d5b10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-489545ec06a48db13d9e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-f4b1534d93a77abe519f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-9700000000-8d6876168970ffeaa244
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9500000000-83f2a74021b8aff5705c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-acdbbbdc23b42debe311
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]-140.3897267
predicted
DarkChem Lite v0.1.0
[M-H]-141.4283267
predicted
DarkChem Lite v0.1.0
[M-H]-141.3709267
predicted
DarkChem Lite v0.1.0
[M-H]-146.39658
predicted
DeepCCS 1.0 (2019)
[M+H]+139.0850267
predicted
DarkChem Lite v0.1.0
[M+H]+143.5015267
predicted
DarkChem Lite v0.1.0
[M+H]+142.0493267
predicted
DarkChem Lite v0.1.0
[M+H]+148.79216
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.2482267
predicted
DarkChem Lite v0.1.0
[M+Na]+140.5327267
predicted
DarkChem Lite v0.1.0
[M+Na]+140.5606267
predicted
DarkChem Lite v0.1.0
[M+Na]+155.54149
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:40 / Updated at June 12, 2020 16:53