Phytic acid

General Information

MaintermPhytic acid
CAS Reg.No.(or other ID)83-86-3
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID890
IUPAC Name(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
InChIInChI=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)
InChI KeyIMQLKJBTEOYOSI-UHFFFAOYSA-N
Canonical SMILESC1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Molecular FormulaC6H18O24P6
Wikipediafytic acid

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight660.029
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count24
Rotatable Bond Count12
Complexity818.0
CACTVS Substructure Key Fingerprint A A A D c e B g P g O A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A A A A A A G g A A C C A A C B S g g A I A A A A A A R A A Q A A A A I A A A A A A A A A A A A A A A A A B A A I A A A A A A A A F A A A A A A H A Y A Q A A A A A A A A A A A A C A A A Q A A C A A A A A A A A A A A = =
Topological Polar Surface Area401.0
Monoisotopic Mass659.861
Exact Mass659.861
XLogP3None
XLogP3-AA-10.3
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count36
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9414
Human Intestinal AbsorptionHIA-0.5918
Caco-2 PermeabilityCaco2-0.6991
P-glycoprotein SubstrateNon-substrate0.7889
P-glycoprotein InhibitorNon-inhibitor0.8014
Non-inhibitor0.9703
Renal Organic Cation TransporterNon-inhibitor0.9224
Distribution
Subcellular localizationMitochondria0.8432
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8230
CYP450 2D6 SubstrateNon-substrate0.8507
CYP450 3A4 SubstrateNon-substrate0.6466
CYP450 1A2 InhibitorNon-inhibitor0.9400
CYP450 2C9 InhibitorNon-inhibitor0.9200
CYP450 2D6 InhibitorNon-inhibitor0.9294
CYP450 2C19 InhibitorNon-inhibitor0.8948
CYP450 3A4 InhibitorNon-inhibitor0.9813
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9738
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9125
Non-inhibitor0.9425
AMES ToxicityNon AMES toxic0.8837
CarcinogensNon-carcinogens0.6979
Fish ToxicityHigh FHMT0.6409
Tetrahymena Pyriformis ToxicityLow TPT0.5325
Honey Bee ToxicityHigh HBT0.8095
BiodegradationNot ready biodegradable0.8459
Acute Oral ToxicityIII0.6828
Carcinogenicity (Three-class)Non-required0.5762

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.2632LogS
Caco-2 Permeability-0.6490LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2264LD50, mol/kg
Fish Toxicity1.5072pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0574pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassAlcohols and polyols
Intermediate Tree NodesCyclic alcohols and derivatives - Cyclitols and derivatives
Direct ParentInositol phosphates
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsInositol phosphate - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
DescriptionThis 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.

From ClassyFire