POLY(FUMARIC ACID-CO-ETHYLENE)

Mainterm	POLY(FUMARIC ACID-CO-ETHYLENE)
CAS Reg.No.(or other ID)	26877-81-6
Regnum	175.105 176.180 177.1520

From www.fda.gov

2D Structure
CID	6441483
IUPAC Name	(E)-but-2-enedioic acid;ethene
InChI	InChI=1S/C4H4O4.C2H4/c5-3(6)1-2-4(7)8;1-2/h1-2H,(H,5,6)(H,7,8);1-2H2/b2-1+;
InChI Key	WVKHCAOZIFYQEG-TYYBGVCCSA-N
Canonical SMILES	C=C.C(=CC(=O)O)C(=O)O
Molecular Formula	C6H8O4

From Pubchem

Property Name	Property Value
Molecular Weight	144.126
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	119.0
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 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 A A C A A A A g 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 A A A A E A A A A A A A E 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	74.6
Monoisotopic Mass	144.042
Exact Mass	144.042
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8984
Human Intestinal Absorption	HIA+	0.7397
Caco-2 Permeability	Caco2-	0.6404
P-glycoprotein Substrate	Non-substrate	0.7960
P-glycoprotein Inhibitor	Non-inhibitor	0.9746
P-glycoprotein Inhibitor	Non-inhibitor	0.9812
Renal Organic Cation Transporter	Non-inhibitor	0.9549
Distribution
Subcellular localization	Mitochondria	0.7600
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8514
CYP450 2D6 Substrate	Non-substrate	0.9308
CYP450 3A4 Substrate	Non-substrate	0.7966
CYP450 1A2 Inhibitor	Non-inhibitor	0.9625
CYP450 2C9 Inhibitor	Non-inhibitor	0.9413
CYP450 2D6 Inhibitor	Non-inhibitor	0.9569
CYP450 2C19 Inhibitor	Non-inhibitor	0.9621
CYP450 3A4 Inhibitor	Non-inhibitor	0.8848
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9908
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9835
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9889
AMES Toxicity	Non AMES toxic	0.9297
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9557
Tetrahymena Pyriformis Toxicity	Low TPT	0.9725
Honey Bee Toxicity	High HBT	0.7271
Biodegradation	Ready biodegradable	0.6926
Acute Oral Toxicity	III	0.4229
Carcinogenicity (Three-class)	Non-required	0.7529

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4259	LogS
Caco-2 Permeability	0.4588	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0813	LD50, mol/kg
Fish Toxicity	0.4376	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4195	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	Olefins Carbonyl compounds Hydrocarbon derivatives Unsaturated fatty acids Organic oxides Carboxylic acids Unsaturated aliphatic hydrocarbons
Molecular Framework	Not available
Substituents	Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Olefin - Carbonyl group - Hydrocarbon - 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.