POLY(ETHYLENE-CO-FUMARIC ACID-CO-1,4-HEXADIENE-CO-PROPYLENE)

Mainterm	POLY(ETHYLENE-CO-FUMARIC ACID-CO-1,4-HEXADIENE-CO-PROPYLENE)
CAS Reg.No.(or other ID)	61615-63-2
Regnum	177.1520

From www.fda.gov

2D Structure
CID	6441896
IUPAC Name	(E)-but-2-enedioic acid;(4E)-octa-1,4,7-triene;prop-1-ene
InChI	InChI=1S/C8H12.C4H4O4.C3H6/c1-3-5-7-8-6-4-2;5-3(6)1-2-4(7)8;1-3-2/h3-4,7-8H,1-2,5-6H2;1-2H,(H,5,6)(H,7,8);3H,1H2,2H3/b8-7+;2-1+;
InChI Key	OMMRTCGVRHBROH-NFECRFGRSA-N
Canonical SMILES	CC=C.C=CCC=CCC=C.C(=CC(=O)O)C(=O)O
Molecular Formula	C15H22O4

From Pubchem

Property Name	Property Value
Molecular Weight	266.337
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	203.0
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 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 C C A A A A g C I A C D S C A A A A A A g A A A I C A A A A E g A B A A A A Q A A E A A A A A A I E Y 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 = =
Topological Polar Surface Area	74.6
Monoisotopic Mass	266.152
Exact Mass	266.152
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8714
Human Intestinal Absorption	HIA+	0.7496
Caco-2 Permeability	Caco2-	0.6293
P-glycoprotein Substrate	Non-substrate	0.6716
P-glycoprotein Inhibitor	Non-inhibitor	0.9647
P-glycoprotein Inhibitor	Non-inhibitor	0.9346
Renal Organic Cation Transporter	Non-inhibitor	0.9532
Distribution
Subcellular localization	Mitochondria	0.8004
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7984
CYP450 2D6 Substrate	Non-substrate	0.9210
CYP450 3A4 Substrate	Non-substrate	0.7774
CYP450 1A2 Inhibitor	Non-inhibitor	0.9573
CYP450 2C9 Inhibitor	Non-inhibitor	0.8875
CYP450 2D6 Inhibitor	Non-inhibitor	0.9537
CYP450 2C19 Inhibitor	Non-inhibitor	0.9420
CYP450 3A4 Inhibitor	Non-inhibitor	0.8255
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9810
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9580
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9833
AMES Toxicity	Non AMES toxic	0.8907
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9878
Tetrahymena Pyriformis Toxicity	Low TPT	0.8171
Honey Bee Toxicity	High HBT	0.6990
Biodegradation	Not ready biodegradable	0.6813
Acute Oral Toxicity	III	0.7576
Carcinogenicity (Three-class)	Non-required	0.7353

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3292	LogS
Caco-2 Permeability	0.3179	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0349	LD50, mol/kg
Fish Toxicity	0.8337	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6676	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.