Phytic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Phytic acid
DrugBank Accession Number
DB14981
Background

Phytic acid is under investigation in clinical trial NCT01000233 (Value of Oral Phytate (InsP6) in the Prevention of Progression of the Cardiovascular Calcifications).

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 660.0353
Monoisotopic: 659.861370576
Chemical Formula
C6H18O24P6
Synonyms
  • 1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
  • 1D-myo-Inositol hexakisphosphate
  • Acide fytique
  • Acido fitico
  • Acidum fyticum
  • D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
  • Fytic acid
  • Inosithexaphosphorsäure
  • Inositol hexaphosphate
  • myo-inositol 1,2,3,4,5,6-hexakisphosphate
  • myo-Inositol hexakisphosphate
  • Phytate
  • Phytine
  • Säure des phytins

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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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
Adverseeffects
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Improve decision support & research outcomes with our structured adverse effects data.
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
7IGF0S7R8I
CAS number
83-86-3
InChI Key
IMQLKJBTEOYOSI-GPIVLXJGSA-N
InChI
InChI=1S/C6H18O24P6/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,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
IUPAC Name
{[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
SMILES
OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O

References

General References
Not Available
KEGG Compound
C01204
ChemSpider
16735966
RxNav
8302
ChEBI
17401
ChEMBL
CHEMBL1233511
ZINC
ZINC000169289809
PDBe Ligand
IHP
Wikipedia
Phytic_acid
PDB Entries
1bq3 / 1dkp / 1dkq / 1hg5 / 1nih / 1thb / 1zsh / 1zy7 / 2fvv / 2k8r
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Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedPreventionNutrition / Pregnant State1
1CompletedTreatmentBipolar Affective Disorders / Bipolar Disorder (BD)1
Not AvailableCompletedBasic ScienceDental Decay1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility13.7 mg/mLALOGPS
logP0.11ALOGPS
logP-4.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-12ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area400.56 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity101.01 m3·mol-1ChemAxon
Polarizability42.6 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

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/MSsplash10-03di-2000029000-170b59b987d1793da521
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2000029000-2abfcb8b1f82e5ed9d0f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-5000910000-898702e2b03bf951e93b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4000009000-9f6af14cfd403477a602
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000002000-e40f60df66da33ed1adc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4637889507d0d883c7be

Drug created on May 20, 2019 14:39 / Updated on September 03, 2020 20:54