D-Myo-Inositol-1,4-Bisphosphate
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Identification
- Generic Name
- D-Myo-Inositol-1,4-Bisphosphate
- DrugBank Accession Number
- DB03158
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 340.1157
Monoisotopic: 339.996048936 - Chemical Formula
- C6H14O12P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UType II inositol 1,4,5-trisphosphate 5-phosphatase 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Monoalkyl phosphates / Cyclohexanols / Polyols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Alkyl phosphate / Cyclohexanol / Hydrocarbon derivative / Inositol phosphate / Monoalkyl phosphate / Organic oxide / Organic phosphoric acid derivative / Phosphoric acid ester / Polyol
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- myo-inositol bisphosphate (CHEBI:17816)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 47055-78-7
- InChI Key
- PELZSPZCXGTUMR-RTPHHQFDSA-N
- InChI
- InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1
- IUPAC Name
- {[(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
- SMILES
- O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000968
- KEGG Compound
- C01220
- PubChem Compound
- 439444
- PubChem Substance
- 46505669
- ChemSpider
- 17216032
- ChEBI
- 17816
- ZINC
- ZINC000100016166
- PDBe Ligand
- 2IP
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 24.4 mg/mL ALOGPS logP -1.3 ALOGPS logP -4 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 0.86 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 214.44 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 57.52 m3·mol-1 Chemaxon Polarizability 25.1 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8832 Blood Brain Barrier + 0.8479 Caco-2 permeable - 0.7234 P-glycoprotein substrate Non-substrate 0.7441 P-glycoprotein inhibitor I Non-inhibitor 0.8584 P-glycoprotein inhibitor II Non-inhibitor 0.9895 Renal organic cation transporter Non-inhibitor 0.9412 CYP450 2C9 substrate Non-substrate 0.8138 CYP450 2D6 substrate Non-substrate 0.8465 CYP450 3A4 substrate Non-substrate 0.6386 CYP450 1A2 substrate Non-inhibitor 0.9175 CYP450 2C9 inhibitor Non-inhibitor 0.912 CYP450 2D6 inhibitor Non-inhibitor 0.9193 CYP450 2C19 inhibitor Non-inhibitor 0.9051 CYP450 3A4 inhibitor Non-inhibitor 0.9633 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9736 Ames test Non AMES toxic 0.8541 Carcinogenicity Non-carcinogens 0.7577 Biodegradation Not ready biodegradable 0.7532 Rat acute toxicity 2.1296 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9094 hERG inhibition (predictor II) Non-inhibitor 0.9157
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9321000000-9f623a36e7cbbf411892 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1009000000-bee8e7fb01413e41706a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-6b2588083b360e262308 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-4097000000-e3a2d2a75d1bd7629420 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002r-7049000000-5ea1eeeea7dd961d6a0f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9220000000-e013be70a3e9d393e98a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9610000000-a57f9c761ff2a9f41845 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]- 159.8696665 predictedDarkChem Lite v0.1.0 [M-H]- 153.33951 predictedDeepCCS 1.0 (2019) [M+H]+ 161.8046665 predictedDarkChem Lite v0.1.0 [M+H]+ 155.73508 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.9486665 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.77602 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphatidylinositol-4,5-bisphosphate 5-phosphatase activity
- Specific Function
- Hydrolyzes phosphatidylinositol 4,5-bisphosphate (PtIns(4,5)P2) and the signaling molecule phosphatidylinositol 1,4,5-trisphosphate (PtIns(1,4,5)P3), and thereby modulates cellular signaling events.
- Gene Name
- INPP5B
- Uniprot ID
- P32019
- Uniprot Name
- Type II inositol 1,4,5-trisphosphate 5-phosphatase
- Molecular Weight
- 112851.2 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52