Hydrolized tetraethyl silicate

Mainterm	Hydrolized tetraethyl silicate
CAS Reg.No.(or other ID)	68412-37-3
Regnum

From www.fda.gov

2D Structure
CID	6517
IUPAC Name	tetraethyl silicate
InChI	InChI=1S/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3
InChI Key	BOTDANWDWHJENH-UHFFFAOYSA-N
Canonical SMILES	CCO[Si](OCC)(OCC)OCC
Molecular Formula	(C2H5O)4Si
Wikipedia	tetraethyl silicate

From Pubchem

Property Name	Property Value
Molecular Weight	208.329
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	91.2
CACTVS Substructure Key Fingerprint	A A A D c e B w O A g A A A A A A A A A A A A A A A A A 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 g A A A E A A A A C g g A I 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	36.9
Monoisotopic Mass	208.113
Exact Mass	208.113
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9159
Human Intestinal Absorption	HIA+	0.9812
Caco-2 Permeability	Caco2-	0.5183
P-glycoprotein Substrate	Non-substrate	0.7916
P-glycoprotein Inhibitor	Non-inhibitor	0.8267
P-glycoprotein Inhibitor	Non-inhibitor	0.8565
Renal Organic Cation Transporter	Non-inhibitor	0.9270
Distribution
Subcellular localization	Mitochondria	0.6598
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8813
CYP450 2D6 Substrate	Non-substrate	0.8521
CYP450 3A4 Substrate	Non-substrate	0.6054
CYP450 1A2 Inhibitor	Non-inhibitor	0.9047
CYP450 2C9 Inhibitor	Non-inhibitor	0.8856
CYP450 2D6 Inhibitor	Non-inhibitor	0.9365
CYP450 2C19 Inhibitor	Non-inhibitor	0.8679
CYP450 3A4 Inhibitor	Non-inhibitor	0.9615
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8552
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8339
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9346
AMES Toxicity	Non AMES toxic	0.8666
Carcinogens	Carcinogens	0.8095
Fish Toxicity	High FHMT	0.6393
Tetrahymena Pyriformis Toxicity	High TPT	0.7492
Honey Bee Toxicity	High HBT	0.8919
Biodegradation	Not ready biodegradable	0.9064
Acute Oral Toxicity	III	0.8585
Carcinogenicity (Three-class)	Non-required	0.5421

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2154	LogS
Caco-2 Permeability	0.5287	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2781	LD50, mol/kg
Fish Toxicity	2.0224	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5501	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organometallic compounds
Class	Organometalloid compounds
Subclass	Organosilicon compounds
Intermediate Tree Nodes	Not available
Direct Parent	Alkoxysilanes
Alternative Parents	Organic metalloid salts Hydrocarbon derivatives Organooxygen compounds Organic oxoanionic compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alkoxysilane - Organic silicate - 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 alkoxysilanes. These are organosilicon compounds with the general formula RO[Si](OR')(R'')(R''') (R,R' = organyl; R'',R''' = any atom).