A copolymer of 1, 2-bis(triethoxysilylethane

Mainterm	A copolymer of 1, 2-bis(triethoxysilylethane
CAS Reg.No.(or other ID)	16068-37-4
Regnum

From www.fda.gov

2D Structure
CID	85266
IUPAC Name	triethoxy(2-triethoxysilylethyl)silane
InChI	InChI=1S/C14H34O6Si2/c1-7-15-21(16-8-2,17-9-3)13-14-22(18-10-4,19-11-5)20-12-6/h7-14H2,1-6H3
InChI Key	IZRJPHXTEXTLHY-UHFFFAOYSA-N
Canonical SMILES	CCO[Si](CC[Si](OCC)(OCC)OCC)(OCC)OCC
Molecular Formula	C14H34O6Si2
Wikipedia	1,2-bis(triethoxysilyl)ethane

From Pubchem

Property Name	Property Value
Molecular Weight	354.59
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	15
Complexity	208.0
CACTVS Substructure Key Fingerprint	A A A D c f B w O 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 h A A A E A A A A C g o A J 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 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	55.4
Monoisotopic Mass	354.189
Exact Mass	354.189
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.9384
Human Intestinal Absorption	HIA+	0.9562
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Non-substrate	0.7267
P-glycoprotein Inhibitor	Non-inhibitor	0.7456
P-glycoprotein Inhibitor	Non-inhibitor	0.8869
Renal Organic Cation Transporter	Non-inhibitor	0.9064
Distribution
Subcellular localization	Mitochondria	0.6242
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8888
CYP450 2D6 Substrate	Non-substrate	0.8554
CYP450 3A4 Substrate	Non-substrate	0.5313
CYP450 1A2 Inhibitor	Non-inhibitor	0.8818
CYP450 2C9 Inhibitor	Non-inhibitor	0.8788
CYP450 2D6 Inhibitor	Non-inhibitor	0.9151
CYP450 2C19 Inhibitor	Non-inhibitor	0.8630
CYP450 3A4 Inhibitor	Non-inhibitor	0.9588
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8198
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6029
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8096
AMES Toxicity	Non AMES toxic	0.9225
Carcinogens	Carcinogens	0.6972
Fish Toxicity	Low FHMT	0.5161
Tetrahymena Pyriformis Toxicity	High TPT	0.9266
Honey Bee Toxicity	High HBT	0.8433
Biodegradation	Not ready biodegradable	0.8997
Acute Oral Toxicity	III	0.6846
Carcinogenicity (Three-class)	Non-required	0.6036

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1858	LogS
Caco-2 Permeability	0.4645	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7771	LD50, mol/kg
Fish Toxicity	1.7458	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0999	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organometallic compounds
Class	Organometalloid compounds
Subclass	Organosilicon compounds
Intermediate Tree Nodes	Alkoxysilanes
Direct Parent	Trialkoxysilanes
Alternative Parents	Silyl ethers Hydrocarbon derivatives Organooxygen compounds Organoheterosilanes Organic metalloid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Trialkoxysilane - Silyl ether - Organoheterosilane - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).