POLY(BUTADIENE-CO-FUMARIC ACID-CO-STYRENE)

Mainterm	POLY(BUTADIENE-CO-FUMARIC ACID-CO-STYRENE)
CAS Reg.No.(or other ID)	24938-12-3
Regnum	175.105 175.300 176.170 176.180

From www.fda.gov

2D Structure
CID	6441449
IUPAC Name	buta-1,3-diene;(E)-but-2-enedioic acid;styrene
InChI	InChI=1S/C8H8.C4H4O4.C4H6/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;1-3-4-2/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);3-4H,1-2H2/b;2-1+;
InChI Key	PUEVFCCOBZIVDO-JITBQSAISA-N
Canonical SMILES	C=CC=C.C=CC1=CC=CC=C1.C(=CC(=O)O)C(=O)O
Molecular Formula	C16H18O4

From Pubchem

Property Name	Property Value
Molecular Weight	274.316
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	208.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A C A m A A w C I A A A g C I A i D S C A A C A A A g A A A I i A A A A M g I J C K A E R C A M A A g g A A I m Y c A g A A 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 = =
Topological Polar Surface Area	74.6
Monoisotopic Mass	274.121
Exact Mass	274.121
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8667
Human Intestinal Absorption	HIA+	0.8749
Caco-2 Permeability	Caco2+	0.6562
P-glycoprotein Substrate	Non-substrate	0.7249
P-glycoprotein Inhibitor	Non-inhibitor	0.9738
P-glycoprotein Inhibitor	Non-inhibitor	0.9857
Renal Organic Cation Transporter	Non-inhibitor	0.9318
Distribution
Subcellular localization	Mitochondria	0.7601
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8361
CYP450 2D6 Substrate	Non-substrate	0.9426
CYP450 3A4 Substrate	Non-substrate	0.8019
CYP450 1A2 Inhibitor	Non-inhibitor	0.9444
CYP450 2C9 Inhibitor	Non-inhibitor	0.9644
CYP450 2D6 Inhibitor	Non-inhibitor	0.9525
CYP450 2C19 Inhibitor	Non-inhibitor	0.9528
CYP450 3A4 Inhibitor	Non-inhibitor	0.8567
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9834
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9761
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9882
AMES Toxicity	Non AMES toxic	0.9638
Carcinogens	Non-carcinogens	0.6788
Fish Toxicity	High FHMT	0.9905
Tetrahymena Pyriformis Toxicity	High TPT	0.6477
Honey Bee Toxicity	High HBT	0.6467
Biodegradation	Ready biodegradable	0.5616
Acute Oral Toxicity	III	0.5001
Carcinogenicity (Three-class)	Non-required	0.7546

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3673	LogS
Caco-2 Permeability	0.8755	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7222	LD50, mol/kg
Fish Toxicity	0.6754	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1782	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Styrenes
Intermediate Tree Nodes	Not available
Direct Parent	Styrenes
Alternative Parents	Carbonyl compounds Aromatic hydrocarbons Hydrocarbon derivatives Cyclic olefins Organic oxides Dicarboxylic acids and derivatives Unsaturated fatty acids Carboxylic acids Unsaturated aliphatic hydrocarbons
Molecular Framework	Not available
Substituents	Styrene - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Fatty acid - Fatty acyl - Aromatic hydrocarbon - Carboxylic acid derivative - Carboxylic acid - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Organooxygen compound - Olefin - Organic oxygen compound - Carbonyl group - Unsaturated hydrocarbon - Organic oxide - Hydrocarbon derivative - Hydrocarbon - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.