POLY(ACRYLIC ACID-CO-ETHYLENE-CO-METHYL ACRYLATE)

Mainterm	POLY(ACRYLIC ACID-CO-ETHYLENE-CO-METHYL ACRYLATE)
CAS Reg.No.(or other ID)	41525-41-1
Regnum	175.105 176.180

From www.fda.gov

2D Structure
CID	6451760
IUPAC Name	ethene;methyl prop-2-enoate;prop-2-enoic acid
InChI	InChI=1S/C4H6O2.C3H4O2.C2H4/c1-3-4(5)6-2;1-2-3(4)5;1-2/h3H,1H2,2H3;2H,1H2,(H,4,5);1-2H2
InChI Key	HUWKYPGRHYMWMB-UHFFFAOYSA-N
Canonical SMILES	COC(=O)C=C.C=C.C=CC(=O)O
Molecular Formula	C9H14O4

From Pubchem

Property Name	Property Value
Molecular Weight	186.207
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	122.0
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 C A A A C A C A g A I C C A A A B g 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 A A A A A A A A A M 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	63.6
Monoisotopic Mass	186.089
Exact Mass	186.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9290
Human Intestinal Absorption	HIA+	0.7662
Caco-2 Permeability	Caco2-	0.5462
P-glycoprotein Substrate	Non-substrate	0.7605
P-glycoprotein Inhibitor	Non-inhibitor	0.9238
P-glycoprotein Inhibitor	Non-inhibitor	0.8965
Renal Organic Cation Transporter	Non-inhibitor	0.9412
Distribution
Subcellular localization	Mitochondria	0.7948
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7971
CYP450 2D6 Substrate	Non-substrate	0.9317
CYP450 3A4 Substrate	Non-substrate	0.7412
CYP450 1A2 Inhibitor	Non-inhibitor	0.9372
CYP450 2C9 Inhibitor	Non-inhibitor	0.9322
CYP450 2D6 Inhibitor	Non-inhibitor	0.9645
CYP450 2C19 Inhibitor	Non-inhibitor	0.9390
CYP450 3A4 Inhibitor	Non-inhibitor	0.8955
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9871
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9780
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9888
AMES Toxicity	Non AMES toxic	0.7960
Carcinogens	Non-carcinogens	0.5148
Fish Toxicity	High FHMT	0.9423
Tetrahymena Pyriformis Toxicity	Low TPT	0.7436
Honey Bee Toxicity	High HBT	0.8047
Biodegradation	Ready biodegradable	0.7608
Acute Oral Toxicity	II	0.4140
Carcinogenicity (Three-class)	Non-required	0.7382

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.2265	LogS
Caco-2 Permeability	0.5870	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3927	LD50, mol/kg
Fish Toxicity	0.7359	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0682	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	Acrylic acids Olefins Monocarboxylic acids and derivatives Carbonyl compounds Methyl esters Hydrocarbon derivatives Organic oxides Enoate esters Carboxylic acids Unsaturated aliphatic hydrocarbons
Molecular Framework	Not available
Substituents	Acrylic acid ester - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Acrylic acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Olefin - Organic oxygen compound - Unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - 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).