DIMETHYL, METHYL HYDROGEN POLYSILOXANE

Mainterm	DIMETHYL, METHYL HYDROGEN POLYSILOXANE
CAS Reg.No.(or other ID)	68037-59-2
Regnum	176.170

From www.fda.gov

2D Structure
CID	59934528
IUPAC Name	dimethyl-[methyl(trimethylsilyloxy)silyl]oxy-trimethylsilyloxysilane
InChI	InChI=1S/C9H28O3Si4/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,1-9H3
InChI Key	JFYVSVZSPWHVHN-UHFFFAOYSA-N
Canonical SMILES	C[SiH](O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C
Molecular Formula	C9H28O3Si4

From Pubchem

Property Name	Property Value
Molecular Weight	296.66
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	220.0
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 E B A A A E C A A A A A A A B C A A A A A A E 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 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	296.112
Exact Mass	296.112
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9691
Human Intestinal Absorption	HIA-	0.5476
Caco-2 Permeability	Caco2-	0.5108
P-glycoprotein Substrate	Non-substrate	0.7728
P-glycoprotein Inhibitor	Non-inhibitor	0.9153
P-glycoprotein Inhibitor	Non-inhibitor	0.9884
Renal Organic Cation Transporter	Non-inhibitor	0.9365
Distribution
Subcellular localization	Mitochondria	0.6685
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8238
CYP450 2D6 Substrate	Non-substrate	0.8556
CYP450 3A4 Substrate	Non-substrate	0.5997
CYP450 1A2 Inhibitor	Non-inhibitor	0.8620
CYP450 2C9 Inhibitor	Non-inhibitor	0.8769
CYP450 2D6 Inhibitor	Non-inhibitor	0.9338
CYP450 2C19 Inhibitor	Non-inhibitor	0.8336
CYP450 3A4 Inhibitor	Non-inhibitor	0.9725
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9416
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9421
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9437
AMES Toxicity	Non AMES toxic	0.7752
Carcinogens	Carcinogens	0.7909
Fish Toxicity	Low FHMT	0.8633
Tetrahymena Pyriformis Toxicity	Low TPT	0.9309
Honey Bee Toxicity	High HBT	0.7810
Biodegradation	Not ready biodegradable	0.8885
Acute Oral Toxicity	III	0.5789
Carcinogenicity (Three-class)	Non-required	0.5502

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4105	LogS
Caco-2 Permeability	0.8199	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0075	LD50, mol/kg
Fish Toxicity	2.1903	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.3596	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	Trialkylheterosilanes Organic metalloid salts Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Siloxane - Trialkylheterosilane - 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.