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
- 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
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- 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
- 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
- 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
- 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
- External Links
- KEGG Compound
- C01204
- ChemSpider
- 16735966
- 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 … show 159 more
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Prevention Nutrition / Pregnant State 1 1 Completed Treatment Bipolar Affective Disorders / Bipolar Disorder (BD) 1 Not Available Completed Basic Science Dental Decay 1
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
Property Value Source Water Solubility 13.7 mg/mL ALOGPS logP 0.11 ALOGPS logP -4.5 ChemAxon logS -1.7 ALOGPS pKa (Strongest Acidic) 0.14 ChemAxon Physiological Charge -12 ChemAxon Hydrogen Acceptor Count 18 ChemAxon Hydrogen Donor Count 12 ChemAxon Polar Surface Area 400.56 Å2 ChemAxon Rotatable Bond Count 12 ChemAxon Refractivity 101.01 m3·mol-1 ChemAxon Polarizability 42.6 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
- Not Available
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 splash10-03di-2000029000-170b59b987d1793da521 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2000029000-2abfcb8b1f82e5ed9d0f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-5000910000-898702e2b03bf951e93b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-4000009000-9f6af14cfd403477a602 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000002000-e40f60df66da33ed1adc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-4637889507d0d883c7be
Drug created at May 20, 2019 14:39 / Updated at September 03, 2020 20:54