P,P'-BIS(UNDECAFLUOROCYCLOHEXANEMETHANOL) PYROPHOSPHATE

General Information

MaintermP,P'-BIS(UNDECAFLUOROCYCLOHEXANEMETHANOL) PYROPHOSPHATE
CAS Reg.No.(or other ID)48240-25-1
Regnum 176.170

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID121232746
IUPAC Name[hydroxy-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]phosphoryl] (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl hydrogen phosphate
InChIInChI=1S/C14H6F22O7P2/c15-3(5(17,18)9(25,26)13(33,34)10(27,28)6(3,19)20)1-41-44(37,38)43-45(39,40)42-2-4(16)7(21,22)11(29,30)14(35,36)12(31,32)8(4,23)24/h1-2H2,(H,37,38)(H,39,40)
InChI KeyGKZGVKOYWVHHLC-UHFFFAOYSA-N
Canonical SMILESC(C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)F)OP(=O)(O)OP(=O)(O)OCC2(C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F
Molecular FormulaC14H6F22O7P2

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight766.107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count29
Rotatable Bond Count8
Complexity1140.0
CACTVS Substructure Key Fingerprint A A A D c Y B w O c M 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 Y A A A A A A A A A A A A A A A G w A A C C A A D A C g g B 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 A A A I A A A A A A A A E A A A A A A G A w C A 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 A A A A A A = =
Topological Polar Surface Area102.0
Monoisotopic Mass765.924
Exact Mass765.924
XLogP3None
XLogP3-AA4.6
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count45
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

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9678
Human Intestinal AbsorptionHIA-0.5737
Caco-2 PermeabilityCaco2-0.6144
P-glycoprotein SubstrateNon-substrate0.7006
P-glycoprotein InhibitorNon-inhibitor0.6984
Non-inhibitor0.9242
Renal Organic Cation TransporterNon-inhibitor0.8683
Distribution
Subcellular localizationMitochondria0.8534
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8766
CYP450 2D6 SubstrateNon-substrate0.8389
CYP450 3A4 SubstrateNon-substrate0.6339
CYP450 1A2 InhibitorNon-inhibitor0.8218
CYP450 2C9 InhibitorNon-inhibitor0.7639
CYP450 2D6 InhibitorNon-inhibitor0.8961
CYP450 2C19 InhibitorNon-inhibitor0.7493
CYP450 3A4 InhibitorNon-inhibitor0.8424
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7786
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8089
Non-inhibitor0.8130
AMES ToxicityNon AMES toxic0.7364
CarcinogensNon-carcinogens0.5913
Fish ToxicityHigh FHMT0.8454
Tetrahymena Pyriformis ToxicityHigh TPT0.9722
Honey Bee ToxicityHigh HBT0.7201
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5658
Carcinogenicity (Three-class)Non-required0.4922

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.4566LogS
Caco-2 Permeability-0.1001LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.8079LD50, mol/kg
Fish Toxicity1.0453pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5458pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
SubclassOrganic pyrophosphates
Intermediate Tree NodesNot available
Direct ParentOrganic pyrophosphates
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsOrganic pyrophosphate - Cyclohexyl halide - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

From ClassyFire