ETHYLENE-METHACRYLIC ACID COPOLYMER

Mainterm	ETHYLENE-METHACRYLIC ACID COPOLYMER
CAS Reg.No.(or other ID)	25721-76-0
Regnum	175.105 178.1005 177.1330

From www.fda.gov

2D Structure
CID	7355
IUPAC Name	2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
InChI	InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3
InChI Key	STVZJERGLQHEKB-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCOC(=O)C(=C)C
Molecular Formula	C10H14O4
Wikipedia	glycol dimethacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	198.218
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	237.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 g D S C A A A A A A A A A A A A A E A A E A B B A A A I Q A C A A A A A A A C 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	198.089
Exact Mass	198.089
XLogP3	None
XLogP3-AA	1.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.8947
Human Intestinal Absorption	HIA+	0.6218
Caco-2 Permeability	Caco2+	0.5530
P-glycoprotein Substrate	Non-substrate	0.6434
P-glycoprotein Inhibitor	Non-inhibitor	0.5750
P-glycoprotein Inhibitor	Non-inhibitor	0.8344
Renal Organic Cation Transporter	Non-inhibitor	0.8575
Distribution
Subcellular localization	Mitochondria	0.7921
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9048
CYP450 2D6 Substrate	Non-substrate	0.8911
CYP450 3A4 Substrate	Non-substrate	0.5207
CYP450 1A2 Inhibitor	Non-inhibitor	0.8495
CYP450 2C9 Inhibitor	Non-inhibitor	0.8564
CYP450 2D6 Inhibitor	Non-inhibitor	0.9111
CYP450 2C19 Inhibitor	Non-inhibitor	0.8458
CYP450 3A4 Inhibitor	Non-inhibitor	0.8445
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8030
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9369
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9294
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.5999
Fish Toxicity	High FHMT	0.7870
Tetrahymena Pyriformis Toxicity	High TPT	0.5775
Honey Bee Toxicity	High HBT	0.7697
Biodegradation	Ready biodegradable	0.9392
Acute Oral Toxicity	III	0.8075
Carcinogenicity (Three-class)	Non-required	0.6539

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2836	LogS
Caco-2 Permeability	0.6340	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7390	LD50, mol/kg
Fish Toxicity	0.4789	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5211	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Hydrocarbon derivatives Carbonyl compounds Enoate esters Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.