DIMETHYLVINYLSILOXY-TERMINATED DIMETHYL, METHYL VINYL SILOXANES

Mainterm	DIMETHYLVINYLSILOXY-TERMINATED DIMETHYL, METHYL VINYL SILOXANES
CAS Reg.No.(or other ID)	68083-18-1
Regnum	175.320 176.170

From www.fda.gov

2D Structure
CID	22950796
IUPAC Name	ethenyl-[ethenyl(dimethyl)silyl]oxy-[[ethenyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-methylsilane
InChI	InChI=1S/C13H30O3Si4/c1-11-17(4,5)14-19(8,9)16-20(10,13-3)15-18(6,7)12-2/h11-13H,1-3H2,4-10H3
InChI Key	HGAAMSNBONEKLE-UHFFFAOYSA-N
Canonical SMILES	C[Si](C)(C=C)O[Si](C)(C)O[Si](C)(C=C)O[Si](C)(C)C=C
Molecular Formula	C13H30O3Si4

From Pubchem

Property Name	Property Value
Molecular Weight	346.72
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Complexity	380.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M 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	27.7
Monoisotopic Mass	346.127
Exact Mass	346.127
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9596
Human Intestinal Absorption	HIA+	0.6604
Caco-2 Permeability	Caco2+	0.5152
P-glycoprotein Substrate	Non-substrate	0.7087
P-glycoprotein Inhibitor	Non-inhibitor	0.8194
P-glycoprotein Inhibitor	Non-inhibitor	0.9697
Renal Organic Cation Transporter	Non-inhibitor	0.9310
Distribution
Subcellular localization	Mitochondria	0.5796
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8344
CYP450 2D6 Substrate	Non-substrate	0.8550
CYP450 3A4 Substrate	Non-substrate	0.5769
CYP450 1A2 Inhibitor	Non-inhibitor	0.8283
CYP450 2C9 Inhibitor	Non-inhibitor	0.8559
CYP450 2D6 Inhibitor	Non-inhibitor	0.9346
CYP450 2C19 Inhibitor	Non-inhibitor	0.7868
CYP450 3A4 Inhibitor	Non-inhibitor	0.9186
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9220
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9412
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9598
AMES Toxicity	Non AMES toxic	0.8072
Carcinogens	Carcinogens	0.7793
Fish Toxicity	High FHMT	0.6681
Tetrahymena Pyriformis Toxicity	Low TPT	0.6039
Honey Bee Toxicity	High HBT	0.8289
Biodegradation	Not ready biodegradable	0.9333
Acute Oral Toxicity	III	0.4799
Carcinogenicity (Three-class)	Non-required	0.5525

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6734	LogS
Caco-2 Permeability	1.0608	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2580	LD50, mol/kg
Fish Toxicity	1.5627	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5427	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organometallic compounds
Class	Organometalloid compounds
Subclass	Organosilicon compounds
Intermediate Tree Nodes	Not available
Direct Parent	Siloxanes
Alternative Parents	Organic metalloid salts Organic oxygen compounds Hydrocarbon derivatives Organoheterosilanes
Molecular Framework	Aliphatic acyclic compounds
Substituents	Siloxane - Organoheterosilane - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as siloxanes. These are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). The general structure of unbranched siloxanes is H3Si[OSiH2]nOSiH3. H3Si[OSiH2]nOSiH[OSiH2OSiH3]2 is an example of a branched siloxane. By extension hydrocarbyl derivatives are commonly included.