POLY(METHYL METHACRYLATE-CO-3-(TRIMETHOXYSILYL)PROPYL METHACRYLATE)

Mainterm	POLY(METHYL METHACRYLATE-CO-3-(TRIMETHOXYSILYL)PROPYL METHACRYLATE)
CAS Reg.No.(or other ID)	26936-30-1
Regnum	177.2465

From www.fda.gov

2D Structure
CID	59950490
IUPAC Name	1-O-methyl 5-O-(3-trimethoxysilylpropyl) 2-ethyl-2,4,4-trimethylpentanedioate
InChI	InChI=1S/C17H34O7Si/c1-9-17(4,15(19)20-5)13-16(2,3)14(18)24-11-10-12-25(21-6,22-7)23-8/h9-13H2,1-8H3
InChI Key	QWWNLTZXUBYHRY-UHFFFAOYSA-N
Canonical SMILES	CCC(C)(CC(C)(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OC
Molecular Formula	C17H34O7Si

From Pubchem

Property Name	Property Value
Molecular Weight	378.537
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Complexity	426.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 h A A A E A A D g C g o A J C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G I b g g P A A A A A A 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	80.3
Monoisotopic Mass	378.207
Exact Mass	378.207
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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+	0.9553
Human Intestinal Absorption	HIA+	0.9246
Caco-2 Permeability	Caco2-	0.5117
P-glycoprotein Substrate	Non-substrate	0.6346
P-glycoprotein Inhibitor	Non-inhibitor	0.7398
P-glycoprotein Inhibitor	Non-inhibitor	0.8607
Renal Organic Cation Transporter	Non-inhibitor	0.9028
Distribution
Subcellular localization	Mitochondria	0.7044
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8887
CYP450 2D6 Substrate	Non-substrate	0.8659
CYP450 3A4 Substrate	Substrate	0.5289
CYP450 1A2 Inhibitor	Non-inhibitor	0.8481
CYP450 2C9 Inhibitor	Non-inhibitor	0.8371
CYP450 2D6 Inhibitor	Non-inhibitor	0.9132
CYP450 2C19 Inhibitor	Non-inhibitor	0.8155
CYP450 3A4 Inhibitor	Non-inhibitor	0.9564
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9448
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8875
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8959
AMES Toxicity	Non AMES toxic	0.9081
Carcinogens	Carcinogens	0.6102
Fish Toxicity	High FHMT	0.9296
Tetrahymena Pyriformis Toxicity	High TPT	0.9837
Honey Bee Toxicity	High HBT	0.7773
Biodegradation	Not ready biodegradable	0.6925
Acute Oral Toxicity	III	0.5668
Carcinogenicity (Three-class)	Non-required	0.5588

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6576	LogS
Caco-2 Permeability	0.5047	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9678	LD50, mol/kg
Fish Toxicity	0.9013	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6574	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 Fatty acid esters Methyl esters Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Organoheterosilanes Organic metalloid salts Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Trialkoxysilane - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Methyl ester - Silyl ether - Carboxylic acid ester - Organic metalloid salt - Organoheterosilane - Carboxylic acid derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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).