TRIMETHOXYSILYLPROPYLMETHACRYLATE

Mainterm	TRIMETHOXYSILYLPROPYLMETHACRYLATE
CAS Reg.No.(or other ID)	2530-85-0
Regnum	177.2465

From www.fda.gov

2D Structure
CID	17318
IUPAC Name	3-trimethoxysilylpropyl 2-methylprop-2-enoate
InChI	InChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3
InChI Key	XDLMVUHYZWKMMD-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCC[Si](OC)(OC)OC
Molecular Formula	C10H20O5Si
Wikipedia	γ-methacryloxypropyltrimethoxysilane

From Pubchem

Property Name	Property Value
Molecular Weight	248.35
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Complexity	229.0
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 h A A A E A A D A C g o A J C C A A A B A C I A g D S C A A A A A A A A A A A A A E A A E A A B A A A I Q A C A A A A A A A A I 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 = =
Topological Polar Surface Area	54.0
Monoisotopic Mass	248.108
Exact Mass	248.108
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.8998
Human Intestinal Absorption	HIA+	0.5730
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Non-substrate	0.6430
P-glycoprotein Inhibitor	Non-inhibitor	0.7159
P-glycoprotein Inhibitor	Non-inhibitor	0.9087
Renal Organic Cation Transporter	Non-inhibitor	0.8546
Distribution
Subcellular localization	Mitochondria	0.6402
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8922
CYP450 2D6 Substrate	Non-substrate	0.8508
CYP450 3A4 Substrate	Substrate	0.5687
CYP450 1A2 Inhibitor	Non-inhibitor	0.8054
CYP450 2C9 Inhibitor	Non-inhibitor	0.8521
CYP450 2D6 Inhibitor	Non-inhibitor	0.8994
CYP450 2C19 Inhibitor	Non-inhibitor	0.7770
CYP450 3A4 Inhibitor	Non-inhibitor	0.9171
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8606
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7953
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9280
AMES Toxicity	Non AMES toxic	0.7272
Carcinogens	Carcinogens	0.5141
Fish Toxicity	High FHMT	0.8341
Tetrahymena Pyriformis Toxicity	High TPT	0.9522
Honey Bee Toxicity	High HBT	0.8739
Biodegradation	Ready biodegradable	0.5271
Acute Oral Toxicity	III	0.7133
Carcinogenicity (Three-class)	Non-required	0.5834

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8205	LogS
Caco-2 Permeability	0.5494	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1684	LD50, mol/kg
Fish Toxicity	0.7794	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3666	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 Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Enoate esters Organoheterosilanes Organic metalloid salts Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Trialkoxysilane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Silyl ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterosilane - Organic metalloid salt - Organooxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic salt - 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).