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Identification
NameMyo-Inositol
Accession NumberDB03106  (EXPT01892)
Typesmall molecule
Groupsexperimental
Description

An isomer of glucose that has traditionally been considered to be a B vitamin although it has an uncertain status as a vitamin and a deficiency syndrome has not been identified in man. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1379) Inositol phospholipids are important in signal transduction. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 180.1559
Monoisotopic: 180.063388116
Chemical FormulaC6H12O6
InChI KeyInChIKey=CDAISMWEOUEBRE-CDRYSYESSA-N
InChI
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
IUPAC Name
(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
SMILES
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassCyclic Alcohols and Derivatives
Direct parentCyclitols and Derivatives
Alternative parentsCyclohexanols; Sugar Alcohols; 1,2-Diols; Polyamines
Substituentscyclohexanol; sugar alcohol; saccharide; secondary alcohol; 1,2-diol; polyol; polyamine
Classification descriptionThis compound belongs to the cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8654
Blood Brain Barrier - 0.5194
Caco-2 permeable - 0.5533
P-glycoprotein substrate Non-substrate 0.7394
P-glycoprotein inhibitor I Non-inhibitor 0.9633
P-glycoprotein inhibitor II Non-inhibitor 0.9901
Renal organic cation transporter Non-inhibitor 0.9282
CYP450 2C9 substrate Non-substrate 0.8523
CYP450 2D6 substrate Non-substrate 0.9081
CYP450 3A4 substrate Non-substrate 0.7198
CYP450 1A2 substrate Non-inhibitor 0.8485
CYP450 2C9 substrate Non-inhibitor 0.9099
CYP450 2D6 substrate Non-inhibitor 0.952
CYP450 2C19 substrate Non-inhibitor 0.9641
CYP450 3A4 substrate Non-inhibitor 0.8545
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9045
Ames test Non AMES toxic 0.7623
Carcinogenicity Non-carcinogens 0.8722
Biodegradation Ready biodegradable 0.5644
Rat acute toxicity 1.6459 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.967
hERG inhibition (predictor II) Non-inhibitor 0.9701
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.85e+02 g/lALOGPS
logP-2.6ALOGPS
logP-3.8ChemAxon
logS0.43ALOGPS
pKa (strongest acidic)12.29ChemAxon
pKa (strongest basic)-3.6ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count6ChemAxon
polar surface area121.38ChemAxon
rotatable bond count0ChemAxon
refractivity35.77ChemAxon
polarizability16.13ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Abdul H. Faug, “Compound useful for the production of 3-deoxy-3-fluoro-myo-inositol.” U.S. Patent US4937390, issued March, 1964.

US4937390
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound892
PubChem Substance46505198
ChemSpider868
ChEBI17268
ChEMBL
Therapeutic Targets DatabaseDNC000974
HETINS
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. 1-phosphatidylinositol phosphodiesterase

Kind: protein

Organism: Bacillus cereus

Pharmacological action: unknown

Components

Name UniProt ID Details
1-phosphatidylinositol phosphodiesterase P14262 Details

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. Pubmed
  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. Pubmed

2. Glucosylceramidase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glucosylceramidase P04062 Details

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. Pubmed
  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. Pubmed

3. 1-phosphatidylinositol phosphodiesterase

Kind: protein

Organism: Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)

Pharmacological action: unknown

Components

Name UniProt ID Details
1-phosphatidylinositol phosphodiesterase P34024 Details

4. CDP-diacylglycerol--inositol 3-phosphatidyltransferase

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
CDP-diacylglycerol--inositol 3-phosphatidyltransferase O14735 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20