L-Myo-Inositol-1-Phosphate

Identification

Name
L-Myo-Inositol-1-Phosphate
Accession Number
DB03542  (EXPT02036)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 258.1199
Monoisotopic: 258.014068462
Chemical Formula
C6H11O9P
InChI Key
INAPMGSXUVUWAF-PTQMNWPWSA-L
InChI
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1
IUPAC Name
(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate
SMILES
[H][[email protected]]1(O)[[email protected]]([H])(O)[[email protected]]([H])(O)[[email protected]]([H])(OP([O-])([O-])=O)[[email protected]@]([H])(O)[[email protected]]1([H])O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UInositol monophosphatase 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C01177
PubChem Compound
5288700
PubChem Substance
46507945
ChemSpider
19951069
ChEBI
58401
HET
LIP
PDB Entries
1imb / 3c4v / 4xf6

Clinical Trials

Clinical Trials
Not Available

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 Solubility85.9 mg/mLALOGPS
logP-1.6ALOGPS
logP-3.9ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area173.57 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.4 m3·mol-1ChemAxon
Polarizability20.12 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8943
Blood Brain Barrier+0.7776
Caco-2 permeable-0.6439
P-glycoprotein substrateNon-substrate0.7529
P-glycoprotein inhibitor INon-inhibitor0.908
P-glycoprotein inhibitor IINon-inhibitor0.9843
Renal organic cation transporterNon-inhibitor0.9433
CYP450 2C9 substrateNon-substrate0.8509
CYP450 2D6 substrateNon-substrate0.8472
CYP450 3A4 substrateNon-substrate0.6158
CYP450 1A2 substrateNon-inhibitor0.8689
CYP450 2C9 inhibitorNon-inhibitor0.8454
CYP450 2D6 inhibitorNon-inhibitor0.922
CYP450 2C19 inhibitorNon-inhibitor0.8321
CYP450 3A4 inhibitorNon-inhibitor0.9204
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.957
Ames testNon AMES toxic0.8309
CarcinogenicityNon-carcinogens0.7727
BiodegradationReady biodegradable0.6107
Rat acute toxicity2.1507 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9024
hERG inhibition (predictor II)Non-inhibitor0.921
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Inositol phosphates
Alternative Parents
Cyclohexanols / Alkyl phosphates / Polyols / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
Inositol phosphate / Cyclohexanol / Alkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Secondary alcohol / Polyol / Organic oxide / Hydrocarbon derivative / Organic anion
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
myo-inositol phosphate(2-), inositol phosphate oxoanion (CHEBI:58401)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Responsible for the provision of inositol required for synthesis of phosphatidylinositol and polyphosphoinositides and has been implicated as the pharmacological target for lithium action in brain....
Gene Name
IMPA1
Uniprot ID
P29218
Uniprot Name
Inositol monophosphatase 1
Molecular Weight
30188.59 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. [PubMed:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:15