Identification
- Generic Name
- D-Myo-Inositol-Hexasulphate
- DrugBank Accession Number
- DB01666
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for D-Myo-Inositol-Hexasulphate (DB01666)
- Weight
- Average: 660.535
Monoisotopic: 659.804275452 - Chemical Formula
- C6H12O24S6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMyo-inositol hexaphosphate phosphohydrolase Not Available Selenomonas ruminantium UFollistatin 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.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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NBTMNFYXJYCQHQ-GPIVLXJGSA-N
- InChI
- InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6-
- IUPAC Name
- [(1S,2R,3R,4S,5R,6S)-2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid
- SMILES
- [H][C@]1(OS(O)(=O)=O)[C@]([H])(OS(O)(=O)=O)[C@@]([H])(OS(O)(=O)=O)[C@]([H])(OS(O)(=O)=O)[C@]([H])(OS(O)(=O)=O)[C@]1([H])OS(O)(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1lr8 / 1u25 / 1u26 / 3amr / 3ams / 3k4q / 4aro / 4fdu / 4tsr / 6gj2 … show 8 more
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 0.394 mg/mL ALOGPS logP -1.3 ALOGPS logP -3.5 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) -3.5 Chemaxon Physiological Charge -6 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 381.6 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 95.73 m3·mol-1 Chemaxon Polarizability 47.3 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 + 0.9077 Blood Brain Barrier + 0.9303 Caco-2 permeable - 0.6539 P-glycoprotein substrate Non-substrate 0.8558 P-glycoprotein inhibitor I Non-inhibitor 0.7022 P-glycoprotein inhibitor II Non-inhibitor 0.977 Renal organic cation transporter Non-inhibitor 0.9242 CYP450 2C9 substrate Non-substrate 0.8851 CYP450 2D6 substrate Non-substrate 0.8315 CYP450 3A4 substrate Non-substrate 0.653 CYP450 1A2 substrate Non-inhibitor 0.7983 CYP450 2C9 inhibitor Non-inhibitor 0.8491 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.8448 CYP450 3A4 inhibitor Non-inhibitor 0.9952 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9633 Ames test Non AMES toxic 0.8517 Carcinogenicity Carcinogens 0.714 Biodegradation Not ready biodegradable 0.8153 Rat acute toxicity 2.0402 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8511 hERG inhibition (predictor II) Non-inhibitor 0.8757
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
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- Kind
- Protein
- Organism
- Selenomonas ruminantium
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine phosphatase activity
- Specific Function
- Not Available
- Gene Name
- phyA
- Uniprot ID
- Q7WUJ1
- Uniprot Name
- Myo-inositol hexaphosphate phosphohydrolase
- Molecular Weight
- 39651.705 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Signal transducer activity
- Specific Function
- Binds directly to activin and functions as an activin antagonist. Specific inhibitor of the biosynthesis and secretion of pituitary follicle stimulating hormone (FSH).
- Gene Name
- FST
- Uniprot ID
- P19883
- Uniprot Name
- Follistatin
- Molecular Weight
- 38006.785 Da
References
- 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 16:51