UNDECAFLUOROCYCLOHEXANEMETHANOL HYDROGEN PHOSPHATE

Mainterm	UNDECAFLUOROCYCLOHEXANEMETHANOL HYDROGEN PHOSPHATE
CAS Reg.No.(or other ID)	32582-75-5
Regnum	176.170

From www.fda.gov

2D Structure
CID	71587109
IUPAC Name	bis[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl] hydrogen phosphate
InChI	InChI=1S/C14H5F22O4P/c15-3(5(17,18)9(25,26)13(33,34)10(27,28)6(3,19)20)1-39-41(37,38)40-2-4(16)7(21,22)11(29,30)14(35,36)12(31,32)8(4,23)24/h1-2H2,(H,37,38)
InChI Key	KCRWTWGEXLKBSN-UHFFFAOYSA-N
Canonical SMILES	C(C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)F)OP(=O)(O)OCC2(C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F
Molecular Formula	C14H5F22O4P
Wikipedia	undecafluorocyclohexanemethanol hydrogen phosphate

From Pubchem

Property Name	Property Value
Molecular Weight	686.129
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	6
Complexity	974.0
CACTVS Substructure Key Fingerprint	A A A D c Y B w O c I 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 Area	55.8
Monoisotopic Mass	685.957
Exact Mass	685.957
XLogP3	None
XLogP3-AA	5.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	41
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9767
Human Intestinal Absorption	HIA+	0.8451
Caco-2 Permeability	Caco2-	0.5510
P-glycoprotein Substrate	Non-substrate	0.7877
P-glycoprotein Inhibitor	Non-inhibitor	0.6179
P-glycoprotein Inhibitor	Non-inhibitor	0.8493
Renal Organic Cation Transporter	Non-inhibitor	0.8211
Distribution
Subcellular localization	Mitochondria	0.8918
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8702
CYP450 2D6 Substrate	Non-substrate	0.8274
CYP450 3A4 Substrate	Non-substrate	0.5998
CYP450 1A2 Inhibitor	Non-inhibitor	0.8334
CYP450 2C9 Inhibitor	Non-inhibitor	0.7492
CYP450 2D6 Inhibitor	Non-inhibitor	0.9032
CYP450 2C19 Inhibitor	Non-inhibitor	0.6972
CYP450 3A4 Inhibitor	Non-inhibitor	0.6389
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7845
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7332
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7822
AMES Toxicity	Non AMES toxic	0.6877
Carcinogens	Non-carcinogens	0.5816
Fish Toxicity	High FHMT	0.9279
Tetrahymena Pyriformis Toxicity	High TPT	0.9975
Honey Bee Toxicity	High HBT	0.8043
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.5928
Carcinogenicity (Three-class)	Non-required	0.4952

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.1205	LogS
Caco-2 Permeability	0.3664	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8545	LD50, mol/kg
Fish Toxicity	1.0151	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6469	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Alkyl halides
Subclass	Cyclohexyl halides
Intermediate Tree Nodes	Not available
Direct Parent	Cyclohexyl halides
Alternative Parents	Hydrocarbon derivatives Dialkyl phosphates Organic oxides Organooxygen compounds Organofluorides Alkyl fluorides
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclohexyl halide - Dialkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Alkyl fluoride - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.