POLY(ETHYL ACRYLATE-CO-ETHYLENE)

Mainterm	POLY(ETHYL ACRYLATE-CO-ETHYLENE)
CAS Reg.No.(or other ID)	9010-86-0
Regnum	175.105 175.300 176.180 177.1320

From www.fda.gov

2D Structure
CID	3080657
IUPAC Name	ethene;ethyl prop-2-enoate
InChI	InChI=1S/C5H8O2.C2H4/c1-3-5(6)7-4-2;1-2/h3H,1,4H2,2H3;1-2H2
InChI Key	CGPRUXZTHGTMKW-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C=C.C=C
Molecular Formula	C7H12O2

From Pubchem

Property Name	Property Value
Molecular Weight	128.171
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	76.1
CACTVS Substructure Key Fingerprint	A A A D c c B g M 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 C A C g g A I C C A A A B A C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A 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	26.3
Monoisotopic Mass	128.084
Exact Mass	128.084
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9709
Human Intestinal Absorption	HIA+	0.9954
Caco-2 Permeability	Caco2+	0.7013
P-glycoprotein Substrate	Non-substrate	0.7919
P-glycoprotein Inhibitor	Non-inhibitor	0.8876
P-glycoprotein Inhibitor	Non-inhibitor	0.9147
Renal Organic Cation Transporter	Non-inhibitor	0.9080
Distribution
Subcellular localization	Mitochondria	0.5626
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8369
CYP450 2D6 Substrate	Non-substrate	0.9289
CYP450 3A4 Substrate	Non-substrate	0.7407
CYP450 1A2 Inhibitor	Non-inhibitor	0.6474
CYP450 2C9 Inhibitor	Non-inhibitor	0.9069
CYP450 2D6 Inhibitor	Non-inhibitor	0.9568
CYP450 2C19 Inhibitor	Non-inhibitor	0.8965
CYP450 3A4 Inhibitor	Non-inhibitor	0.9457
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8098
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9619
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9802
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Carcinogens	0.7185
Fish Toxicity	High FHMT	0.9210
Tetrahymena Pyriformis Toxicity	High TPT	0.7918
Honey Bee Toxicity	High HBT	0.8518
Biodegradation	Ready biodegradable	0.8818
Acute Oral Toxicity	III	0.7588
Carcinogenicity (Three-class)	Non-required	0.5124

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6773	LogS
Caco-2 Permeability	1.3302	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0656	LD50, mol/kg
Fish Toxicity	0.8007	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1936	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	Olefins Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Enoate esters Carbonyl compounds Unsaturated aliphatic hydrocarbons
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 - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Olefin - Carbonyl group - Hydrocarbon - 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).