D-Myo-Inositol-Hexasulphate

Identification

Generic Name
D-Myo-Inositol-Hexasulphate
DrugBank Accession Number
DB01666
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 660.535
Monoisotopic: 659.804275452
Chemical Formula
C6H12O24S6
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMyo-inositol hexaphosphate phosphohydrolaseNot AvailableSelenomonas ruminantium
UFollistatinNot AvailableHumans
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
Medicalerrors
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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
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
[(1r,2R,3S,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
PubChem Compound
65302
PubChem Substance
46508928
ChemSpider
18786070
BindingDB
50191320
ChEMBL
CHEMBL3945401
PDBe Ligand
IHS
PDB Entries
1lr8 / 1u25 / 1u26 / 3amr / 3ams / 3k4q / 4aro / 4fdu / 4tsr / 6gj2
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Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.394 mg/mLALOGPS
logP-1.3ALOGPS
logP-3.5ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area381.6 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity95.73 m3·mol-1ChemAxon
Polarizability47.3 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9077
Blood Brain Barrier+0.9303
Caco-2 permeable-0.6539
P-glycoprotein substrateNon-substrate0.8558
P-glycoprotein inhibitor INon-inhibitor0.7022
P-glycoprotein inhibitor IINon-inhibitor0.977
Renal organic cation transporterNon-inhibitor0.9242
CYP450 2C9 substrateNon-substrate0.8851
CYP450 2D6 substrateNon-substrate0.8315
CYP450 3A4 substrateNon-substrate0.653
CYP450 1A2 substrateNon-inhibitor0.7983
CYP450 2C9 inhibitorNon-inhibitor0.8491
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.8448
CYP450 3A4 inhibitorNon-inhibitor0.9952
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9633
Ames testNon AMES toxic0.8517
CarcinogenicityCarcinogens 0.714
BiodegradationNot ready biodegradable0.8153
Rat acute toxicity2.0402 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8511
hERG inhibition (predictor II)Non-inhibitor0.8757
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Targets

Drugtargets
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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
  1. 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. [PubMed:10592235]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:51