DIMETHYLVINYLSILOXY-TERMINATED DIMETHYL SILOXANES

Mainterm	DIMETHYLVINYLSILOXY-TERMINATED DIMETHYL SILOXANES
CAS Reg.No.(or other ID)	68083-19-2
Regnum	175.320 176.170

From www.fda.gov

2D Structure
CID	75819
IUPAC Name	ethenyl-[ethenyl(dimethyl)silyl]oxy-dimethylsilane
InChI	InChI=1S/C8H18OSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-8H,1-2H2,3-6H3
InChI Key	BITPLIXHRASDQB-UHFFFAOYSA-N
Canonical SMILES	C[Si](C)(C=C)O[Si](C)(C)C=C
Molecular Formula	C8H18OSi2
Wikipedia	1,1,3,3-tetramethyl-1,3-divinyldisiloxane

From Pubchem

Property Name	Property Value
Molecular Weight	186.401
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Complexity	144.0
CACTVS Substructure Key Fingerprint	A A A D c e B w I A w 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 G B A A A E A A A A C A I A B C A A A A A A G A A A A C A A A A A A A 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 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 = =
Topological Polar Surface Area	9.2
Monoisotopic Mass	186.09
Exact Mass	186.09
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9755
Human Intestinal Absorption	HIA-	0.5173
Caco-2 Permeability	Caco2+	0.5555
P-glycoprotein Substrate	Non-substrate	0.7205
P-glycoprotein Inhibitor	Non-inhibitor	0.8675
P-glycoprotein Inhibitor	Non-inhibitor	0.9708
Renal Organic Cation Transporter	Non-inhibitor	0.9200
Distribution
Subcellular localization	Mitochondria	0.4952
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8128
CYP450 2D6 Substrate	Non-substrate	0.8540
CYP450 3A4 Substrate	Non-substrate	0.5674
CYP450 1A2 Inhibitor	Non-inhibitor	0.8011
CYP450 2C9 Inhibitor	Non-inhibitor	0.8484
CYP450 2D6 Inhibitor	Non-inhibitor	0.9359
CYP450 2C19 Inhibitor	Non-inhibitor	0.7973
CYP450 3A4 Inhibitor	Non-inhibitor	0.9516
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9126
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9173
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9272
AMES Toxicity	Non AMES toxic	0.8383
Carcinogens	Carcinogens	0.7905
Fish Toxicity	High FHMT	0.7696
Tetrahymena Pyriformis Toxicity	Low TPT	0.7381
Honey Bee Toxicity	High HBT	0.8210
Biodegradation	Not ready biodegradable	0.9499
Acute Oral Toxicity	III	0.6091
Carcinogenicity (Three-class)	Non-required	0.5225

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6408	LogS
Caco-2 Permeability	1.2165	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1734	LD50, mol/kg
Fish Toxicity	1.5641	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5289	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organometallic compounds
Class	Organometalloid compounds
Subclass	Organosilicon compounds
Intermediate Tree Nodes	Siloxanes
Direct Parent	Disiloxanes
Alternative Parents	Hydrocarbon derivatives Organic oxygen compounds Organoheterosilanes Organic metalloid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Disiloxane - Organoheterosilane - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R')O[Si](H)(R'')R''' (R= organyl, R'-R'''= H or organyl).