POLY(ETHYL ACRYLATE-CO-ETHYLENE-CO-MALEIC ANHYDRIDE)

Mainterm	POLY(ETHYL ACRYLATE-CO-ETHYLENE-CO-MALEIC ANHYDRIDE)
CAS Reg.No.(or other ID)	41171-14-6
Regnum	175.105 176.180

From www.fda.gov

2D Structure
CID	6451688
IUPAC Name	ethene;ethyl prop-2-enoate;furan-2,5-dione
InChI	InChI=1S/C5H8O2.C4H2O3.C2H4/c1-3-5(6)7-4-2;5-3-1-2-4(6)7-3;1-2/h3H,1,4H2,2H3;1-2H;1-2H2
InChI Key	GURLTLRQWSAAIX-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C=C.C=C.C1=CC(=O)OC1=O
Molecular Formula	C11H14O5

From Pubchem

Property Name	Property Value
Molecular Weight	226.228
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Complexity	205.0
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 Q 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 C A A A A E A A B A A A I A A C E A A A A A A A I Y 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	69.7
Monoisotopic Mass	226.084
Exact Mass	226.084
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9780
Human Intestinal Absorption	HIA+	0.9800
Caco-2 Permeability	Caco2+	0.5136
P-glycoprotein Substrate	Non-substrate	0.6914
P-glycoprotein Inhibitor	Non-inhibitor	0.6466
P-glycoprotein Inhibitor	Non-inhibitor	0.8914
Renal Organic Cation Transporter	Non-inhibitor	0.8731
Distribution
Subcellular localization	Mitochondria	0.6351
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8259
CYP450 2D6 Substrate	Non-substrate	0.8928
CYP450 3A4 Substrate	Non-substrate	0.7146
CYP450 1A2 Inhibitor	Non-inhibitor	0.6229
CYP450 2C9 Inhibitor	Non-inhibitor	0.7526
CYP450 2D6 Inhibitor	Non-inhibitor	0.9293
CYP450 2C19 Inhibitor	Non-inhibitor	0.5904
CYP450 3A4 Inhibitor	Non-inhibitor	0.8153
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7623
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9602
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9842
AMES Toxicity	Non AMES toxic	0.5495
Carcinogens	Non-carcinogens	0.7808
Fish Toxicity	High FHMT	0.9668
Tetrahymena Pyriformis Toxicity	High TPT	0.9794
Honey Bee Toxicity	High HBT	0.8190
Biodegradation	Ready biodegradable	0.8301
Acute Oral Toxicity	III	0.7676
Carcinogenicity (Three-class)	Non-required	0.6056

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.1356	LogS
Caco-2 Permeability	0.6477	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3973	LD50, mol/kg
Fish Toxicity	-0.0117	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2657	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dihydrofurans
Subclass	Furanones
Intermediate Tree Nodes	Not available
Direct Parent	Butenolides
Alternative Parents	Olefins Hydrocarbon derivatives Acrylic acid esters Organic oxides Carboxylic acid anhydrides Enoate esters Dicarboxylic acids and derivatives Oxacyclic compounds Carbonyl compounds Unsaturated aliphatic hydrocarbons
Molecular Framework	Not available
Substituents	2-furanone - Dicarboxylic acid or derivatives - Acrylic acid ester - Carboxylic acid anhydride - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Acrylic acid or derivatives - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Olefin - Unsaturated aliphatic hydrocarbon - Hydrocarbon derivative - Organic oxide - Unsaturated hydrocarbon - Hydrocarbon - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.