L-Myo-Inositol-1-Phosphate
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Identification
- Generic Name
- L-Myo-Inositol-1-Phosphate
- DrugBank Accession Number
- DB03542
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 258.1199
Monoisotopic: 258.014068462 - Chemical Formula
- C6H11O9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInositol monophosphatase 1 Not Available Humans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Aliphatic homomonocyclic compound / Alkyl phosphate / Cyclohexanol / Hydrocarbon derivative / Inositol phosphate / Organic anion / Organic oxide / Organic phosphoric acid derivative / Phosphoric acid ester / Polyol
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- myo-inositol phosphate(2-), inositol phosphate oxoanion (CHEBI:58401)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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][C@]1(O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(O)[C@]1([H])O
References
Clinical Trials
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
Property Value Source Water Solubility 85.9 mg/mL ALOGPS logP -1.6 ALOGPS logP -3.9 Chemaxon logS -0.53 ALOGPS pKa (Strongest Acidic) 1.16 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 173.57 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 44.4 m3·mol-1 Chemaxon Polarizability 20.12 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8943 Blood Brain Barrier + 0.7776 Caco-2 permeable - 0.6439 P-glycoprotein substrate Non-substrate 0.7529 P-glycoprotein inhibitor I Non-inhibitor 0.908 P-glycoprotein inhibitor II Non-inhibitor 0.9843 Renal organic cation transporter Non-inhibitor 0.9433 CYP450 2C9 substrate Non-substrate 0.8509 CYP450 2D6 substrate Non-substrate 0.8472 CYP450 3A4 substrate Non-substrate 0.6158 CYP450 1A2 substrate Non-inhibitor 0.8689 CYP450 2C9 inhibitor Non-inhibitor 0.8454 CYP450 2D6 inhibitor Non-inhibitor 0.922 CYP450 2C19 inhibitor Non-inhibitor 0.8321 CYP450 3A4 inhibitor Non-inhibitor 0.9204 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.957 Ames test Non AMES toxic 0.8309 Carcinogenicity Non-carcinogens 0.7727 Biodegradation Ready biodegradable 0.6107 Rat acute toxicity 2.1507 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9024 hERG inhibition (predictor II) Non-inhibitor 0.921
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.03488 predictedDeepCCS 1.0 (2019) [M+H]+ 135.82167 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.71468 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInositol monophosphatase 1
- Kind
- Protein
- Organism
- Humans
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52