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

Mainterm	POLY(BUTYL ACRYLATE-CO-ETHYLENE-CO-MALEIC ANHYDRIDE)
CAS Reg.No.(or other ID)	64652-60-4
Regnum	175.105 176.180

From www.fda.gov

2D Structure
CID	6454930
IUPAC Name	butyl prop-2-enoate;ethene;furan-2,5-dione
InChI	InChI=1S/C7H12O2.C4H2O3.C2H4/c1-3-5-6-9-7(8)4-2;5-3-1-2-4(6)7-3;1-2/h4H,2-3,5-6H2,1H3;1-2H;1-2H2
InChI Key	QIQWUJTVVRZGPW-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)C=C.C=C.C1=CC(=O)OC1=O
Molecular Formula	C13H18O5

From Pubchem

Property Name	Property Value
Molecular Weight	254.282
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Complexity	226.0
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 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 E 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	254.115
Exact Mass	254.115
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9787
Human Intestinal Absorption	HIA+	0.9800
Caco-2 Permeability	Caco2+	0.5429
P-glycoprotein Substrate	Non-substrate	0.5919
P-glycoprotein Inhibitor	Non-inhibitor	0.5529
P-glycoprotein Inhibitor	Non-inhibitor	0.9053
Renal Organic Cation Transporter	Non-inhibitor	0.8300
Distribution
Subcellular localization	Mitochondria	0.6114
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8162
CYP450 2D6 Substrate	Non-substrate	0.8620
CYP450 3A4 Substrate	Non-substrate	0.6288
CYP450 1A2 Inhibitor	Non-inhibitor	0.6510
CYP450 2C9 Inhibitor	Non-inhibitor	0.8348
CYP450 2D6 Inhibitor	Non-inhibitor	0.9212
CYP450 2C19 Inhibitor	Non-inhibitor	0.6528
CYP450 3A4 Inhibitor	Non-inhibitor	0.7845
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8739
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9318
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9717
AMES Toxicity	Non AMES toxic	0.7066
Carcinogens	Non-carcinogens	0.8635
Fish Toxicity	High FHMT	0.9812
Tetrahymena Pyriformis Toxicity	High TPT	0.9974
Honey Bee Toxicity	High HBT	0.7663
Biodegradation	Ready biodegradable	0.8905
Acute Oral Toxicity	III	0.7812
Carcinogenicity (Three-class)	Non-required	0.6403

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8177	LogS
Caco-2 Permeability	0.8048	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9502	LD50, mol/kg
Fish Toxicity	-0.2028	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9760	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.