1D-myo-inositol 1,3,4-trisphosphate

Identification

Name
1D-myo-inositol 1,3,4-trisphosphate
Accession Number
DB01729
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 420.0956
Monoisotopic: 419.962379346
Chemical Formula
C6H15O15P3
Synonyms
  • (1S,3S,4S)-1,3,4-triphospho-myo-inositol
  • 1D-myo-inositol 1,3,4-trisphosphate
  • D-myo-Inositol 1,3,4-trisphosphate
  • Inositol 1,3,4-trisphosphate

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Learn about our commercial Adverse Effects data.
Learn More
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Inositol MetabolismMetabolic
Inositol Phosphate MetabolismMetabolic
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

Products

Categories

Drug Categories
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 trisphosphate (CHEBI:18228)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MMWCIQZXVOZEGG-MLQGYMEPSA-N
InChI
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1
IUPAC Name
{[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
SMILES

References

General References
Not Available
Human Metabolome Database
HMDB0001143
KEGG Compound
C01243
PubChem Compound
439455
PubChem Substance
46506250
ChemSpider
388561
ChEBI
18228
ChEMBL
CHEMBL329137
ZINC
ZINC000004095596
PDBe Ligand
I3S
PDB Entries
1z2p / 2p0h

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 Solubility14.8 mg/mLALOGPS
logP-0.86ALOGPS
logP-4.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)0.54ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area260.97 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity68.39 m3·mol-1ChemAxon
Polarizability29.73 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8832
Blood Brain Barrier+0.8479
Caco-2 permeable-0.7234
P-glycoprotein substrateNon-substrate0.7441
P-glycoprotein inhibitor INon-inhibitor0.8584
P-glycoprotein inhibitor IINon-inhibitor0.9895
Renal organic cation transporterNon-inhibitor0.9412
CYP450 2C9 substrateNon-substrate0.8138
CYP450 2D6 substrateNon-substrate0.8465
CYP450 3A4 substrateNon-substrate0.6386
CYP450 1A2 substrateNon-inhibitor0.9175
CYP450 2C9 inhibitorNon-inhibitor0.912
CYP450 2D6 inhibitorNon-inhibitor0.9193
CYP450 2C19 inhibitorNon-inhibitor0.9051
CYP450 3A4 inhibitorNon-inhibitor0.9633
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9736
Ames testNon AMES toxic0.8541
CarcinogenicityNon-carcinogens0.7577
BiodegradationNot ready biodegradable0.7532
Rat acute toxicity2.1296 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9094
hERG inhibition (predictor II)Non-inhibitor0.9157
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

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:51

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates