POLY(MALEIC ANHYDRIDE-CO-METHYL VINYL ETHER)

Mainterm	POLY(MALEIC ANHYDRIDE-CO-METHYL VINYL ETHER)
CAS Reg.No.(or other ID)	9011-16-9
Regnum	175.105

From www.fda.gov

2D Structure
CID	62708
IUPAC Name	furan-2,5-dione;methoxyethene
InChI	InChI=1S/C4H2O3.C3H6O/c5-3-1-2-4(6)7-3;1-3-4-2/h1-2H;3H,1H2,2H3
InChI Key	UPBDXRPQPOWRKR-UHFFFAOYSA-N
Canonical SMILES	COC=C.C1=CC(=O)OC1=O
Molecular Formula	C7H8O4

From Pubchem

Property Name	Property Value
Molecular Weight	156.137
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	146.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 C 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	52.6
Monoisotopic Mass	156.042
Exact Mass	156.042
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9753
Human Intestinal Absorption	HIA+	0.9422
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Non-substrate	0.7319
P-glycoprotein Inhibitor	Non-inhibitor	0.7063
P-glycoprotein Inhibitor	Non-inhibitor	0.8775
Renal Organic Cation Transporter	Non-inhibitor	0.8893
Distribution
Subcellular localization	Mitochondria	0.6133
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8024
CYP450 2D6 Substrate	Non-substrate	0.9014
CYP450 3A4 Substrate	Non-substrate	0.7241
CYP450 1A2 Inhibitor	Non-inhibitor	0.6254
CYP450 2C9 Inhibitor	Non-inhibitor	0.8903
CYP450 2D6 Inhibitor	Non-inhibitor	0.9396
CYP450 2C19 Inhibitor	Non-inhibitor	0.7308
CYP450 3A4 Inhibitor	Non-inhibitor	0.8546
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8964
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9629
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9914
AMES Toxicity	Non AMES toxic	0.6555
Carcinogens	Non-carcinogens	0.8490
Fish Toxicity	High FHMT	0.9558
Tetrahymena Pyriformis Toxicity	High TPT	0.9283
Honey Bee Toxicity	High HBT	0.8320
Biodegradation	Ready biodegradable	0.7087
Acute Oral Toxicity	II	0.4658
Carcinogenicity (Three-class)	Non-required	0.5343

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.5677	LogS
Caco-2 Permeability	0.6980	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5600	LD50, mol/kg
Fish Toxicity	0.1870	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2099	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	Hydrocarbon derivatives Organic oxides Carboxylic acid anhydrides Dicarboxylic acids and derivatives Oxacyclic compounds Carbonyl compounds
Molecular Framework	Not available
Substituents	Dicarboxylic acid or derivatives - 2-furanone - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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.