perfluoro (2,5-dimethyl- 3,6-dioxanone vinyl ether

Mainterm	perfluoro (2,5-dimethyl- 3,6-dioxanone vinyl ether
CAS Reg.No.(or other ID)	2599-84-0
Regnum

From www.fda.gov

2D Structure
CID	10483688
IUPAC Name	1,1,1,2,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-3-(1,2,2-trifluoroethenoxy)propane
InChI	InChI=1S/C11F22O3/c12-1(13)2(14)34-10(30,31)4(17,7(22,23)24)36-11(32,33)5(18,8(25,26)27)35-9(28,29)3(15,16)6(19,20)21
InChI Key	GKKVHBTVWDBEIN-UHFFFAOYSA-N
Canonical SMILES	C(=C(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F
Molecular Formula	C11F22O3
Wikipedia	1,1,2,4,4,5,7,7,8,10,10,11,11,12,12,12-hexadecafluoro-5,8-bis(trifluoromethyl)-3,6,9-trioxadodec-1-ene

From Pubchem

Property Name	Property Value
Molecular Weight	598.083
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	9
Complexity	817.0
CACTVS Substructure Key Fingerprint	A A A D c Q B w M c 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 A A A A A A A A A A A A C w A A A A A A C A Q A g B A A A A A A B A C A A A A A A A A A C A A A A A A A A A A A A A A B A A A A A A A C A A A A A A A C 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 A A A A A A A A = =
Topological Polar Surface Area	27.7
Monoisotopic Mass	597.95
Exact Mass	597.95
XLogP3	None
XLogP3-AA	7.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	36
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9693
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5142
P-glycoprotein Substrate	Non-substrate	0.8353
P-glycoprotein Inhibitor	Non-inhibitor	0.7313
P-glycoprotein Inhibitor	Non-inhibitor	0.8086
Renal Organic Cation Transporter	Non-inhibitor	0.9325
Distribution
Subcellular localization	Mitochondria	0.7922
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8905
CYP450 2D6 Substrate	Non-substrate	0.9243
CYP450 3A4 Substrate	Non-substrate	0.6641
CYP450 1A2 Inhibitor	Non-inhibitor	0.7001
CYP450 2C9 Inhibitor	Non-inhibitor	0.7935
CYP450 2D6 Inhibitor	Non-inhibitor	0.9178
CYP450 2C19 Inhibitor	Non-inhibitor	0.5573
CYP450 3A4 Inhibitor	Non-inhibitor	0.8430
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6657
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9789
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9060
AMES Toxicity	Non AMES toxic	0.5961
Carcinogens	Carcinogens	0.5924
Fish Toxicity	High FHMT	0.5267
Tetrahymena Pyriformis Toxicity	High TPT	0.9749
Honey Bee Toxicity	High HBT	0.9181
Biodegradation	Not ready biodegradable	0.9393
Acute Oral Toxicity	III	0.5652
Carcinogenicity (Three-class)	Non-required	0.4651

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4279	LogS
Caco-2 Permeability	1.0341	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4855	LD50, mol/kg
Fish Toxicity	1.0693	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0488	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Vinyl halides
Subclass	Vinyl fluorides
Intermediate Tree Nodes	Not available
Direct Parent	Vinyl fluorides
Alternative Parents	Organooxygen compounds Fluoroalkenes Hydrocarbon derivatives Alkyl fluorides Organofluorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fluoroalkene - Haloalkene - Vinyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom.