ETHYL METHACRYLATE-ETHYL ACRYLATE COPOLYMER

Mainterm	ETHYL METHACRYLATE-ETHYL ACRYLATE COPOLYMER
CAS Reg.No.(or other ID)	56399-02-1
Regnum	175.105 175.320 176.170 176.180 177.1010

From www.fda.gov

2D Structure
CID	6453333
IUPAC Name	ethyl 2-methylprop-2-enoate;ethyl prop-2-enoate
InChI	InChI=1S/C6H10O2.C5H8O2/c1-4-8-6(7)5(2)3;1-3-5(6)7-4-2/h2,4H2,1,3H3;3H,1,4H2,2H3
InChI Key	HLSJDVLYWYNVNP-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C=C.CCOC(=O)C(=C)C
Molecular Formula	C11H18O4

From Pubchem

Property Name	Property Value
Molecular Weight	214.261
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	181.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A A A A A A A A A A A A A A A A A A A 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 A A A D A C g g A I C C A A A B A C I A i D S C A A A A A A A A A A I 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	52.6
Monoisotopic Mass	214.121
Exact Mass	214.121
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8174
Human Intestinal Absorption	HIA+	0.8949
Caco-2 Permeability	Caco2+	0.5769
P-glycoprotein Substrate	Non-substrate	0.6406
P-glycoprotein Inhibitor	Non-inhibitor	0.5966
P-glycoprotein Inhibitor	Non-inhibitor	0.8150
Renal Organic Cation Transporter	Non-inhibitor	0.9116
Distribution
Subcellular localization	Mitochondria	0.6917
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9070
CYP450 2D6 Substrate	Non-substrate	0.8982
CYP450 3A4 Substrate	Non-substrate	0.5591
CYP450 1A2 Inhibitor	Non-inhibitor	0.8511
CYP450 2C9 Inhibitor	Non-inhibitor	0.8397
CYP450 2D6 Inhibitor	Non-inhibitor	0.9148
CYP450 2C19 Inhibitor	Non-inhibitor	0.8100
CYP450 3A4 Inhibitor	Non-inhibitor	0.7557
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6893
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9503
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9501
AMES Toxicity	Non AMES toxic	0.6252
Carcinogens	Carcinogens	0.6687
Fish Toxicity	High FHMT	0.9291
Tetrahymena Pyriformis Toxicity	High TPT	0.6260
Honey Bee Toxicity	High HBT	0.8575
Biodegradation	Ready biodegradable	0.8993
Acute Oral Toxicity	III	0.5897
Carcinogenicity (Three-class)	Non-required	0.6371

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4348	LogS
Caco-2 Permeability	0.7419	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7673	LD50, mol/kg
Fish Toxicity	0.4329	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1610	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Acrylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Acrylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Enoate esters Carbonyl compounds
Molecular Framework	Not available
Substituents	Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).