UNDECAFLUOROCYCLOHEXANEMETHANOL DIHYDROGEN PHOSPHATE

Mainterm	UNDECAFLUOROCYCLOHEXANEMETHANOL DIHYDROGEN PHOSPHATE
CAS Reg.No.(or other ID)	32582-74-4
Regnum	176.170

From www.fda.gov

2D Structure
CID	71587110
IUPAC Name	(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl dihydrogen phosphate
InChI	InChI=1S/C7H4F11O4P/c8-2(1-22-23(19,20)21)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h1H2,(H2,19,20,21)
InChI Key	QQIDKFGJPVLPAY-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)O
Molecular Formula	C7H4F11O4P
Wikipedia	undecafluorocyclohexanemethanol dihydrogen phosphate

From Pubchem

Property Name	Property Value
Molecular Weight	392.061
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	3
Complexity	511.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g 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 A 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	66.8
Monoisotopic Mass	391.967
Exact Mass	391.967
XLogP3	None
XLogP3-AA	1.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.9717
Human Intestinal Absorption	HIA+	0.6385
Caco-2 Permeability	Caco2-	0.5999
P-glycoprotein Substrate	Non-substrate	0.7756
P-glycoprotein Inhibitor	Non-inhibitor	0.8694
P-glycoprotein Inhibitor	Non-inhibitor	0.9702
Renal Organic Cation Transporter	Non-inhibitor	0.8981
Distribution
Subcellular localization	Mitochondria	0.8910
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8633
CYP450 2D6 Substrate	Non-substrate	0.8411
CYP450 3A4 Substrate	Non-substrate	0.6342
CYP450 1A2 Inhibitor	Non-inhibitor	0.8480
CYP450 2C9 Inhibitor	Non-inhibitor	0.8290
CYP450 2D6 Inhibitor	Non-inhibitor	0.9130
CYP450 2C19 Inhibitor	Non-inhibitor	0.8060
CYP450 3A4 Inhibitor	Non-inhibitor	0.8522
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9304
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8991
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8774
AMES Toxicity	Non AMES toxic	0.7560
Carcinogens	Non-carcinogens	0.6399
Fish Toxicity	High FHMT	0.7271
Tetrahymena Pyriformis Toxicity	High TPT	0.9595
Honey Bee Toxicity	High HBT	0.7868
Biodegradation	Not ready biodegradable	0.9967
Acute Oral Toxicity	III	0.5932
Carcinogenicity (Three-class)	Non-required	0.5168

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9189	LogS
Caco-2 Permeability	0.0252	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8954	LD50, mol/kg
Fish Toxicity	1.4852	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0845	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	Monoalkyl phosphates Hydrocarbon derivatives Organic oxides Organooxygen compounds Organofluorides Alkyl fluorides
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclohexyl halide - Monoalkyl 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.