POLY(ACRYLIC ACID-CO-STYRENE)

From www.fda.gov

2D Structure
CID	22481611
IUPAC Name	prop-2-enoic acid;styrene
InChI	InChI=1S/C8H8.C3H4O2/c1-2-8-6-4-3-5-7-8;1-2-3(4)5/h2-7H,1H2;2H,1H2,(H,4,5)
InChI Key	HXHCOXPZCUFAJI-UHFFFAOYSA-N
Canonical SMILES	C=CC1=CC=CC=C1.C=CC(=O)O
Molecular Formula	C11H12O2

From Pubchem

Property Name	Property Value
Molecular Weight	176.215
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	124.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M 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 I A A g g A A I m I 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	37.3
Monoisotopic Mass	176.084
Exact Mass	176.084
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9490
Human Intestinal Absorption	HIA+	0.9866
Caco-2 Permeability	Caco2+	0.8950
P-glycoprotein Substrate	Non-substrate	0.8244
P-glycoprotein Inhibitor	Non-inhibitor	0.9756
P-glycoprotein Inhibitor	Non-inhibitor	0.9902
Renal Organic Cation Transporter	Non-inhibitor	0.9081
Distribution
Subcellular localization	Plasma membrane	0.5888
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8076
CYP450 2D6 Substrate	Non-substrate	0.9564
CYP450 3A4 Substrate	Non-substrate	0.8109
CYP450 1A2 Inhibitor	Non-inhibitor	0.8734
CYP450 2C9 Inhibitor	Non-inhibitor	0.9740
CYP450 2D6 Inhibitor	Non-inhibitor	0.9546
CYP450 2C19 Inhibitor	Non-inhibitor	0.9483
CYP450 3A4 Inhibitor	Non-inhibitor	0.9145
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9730
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9619
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9896
AMES Toxicity	Non AMES toxic	0.9714
Carcinogens	Non-carcinogens	0.5839
Fish Toxicity	High FHMT	0.9732
Tetrahymena Pyriformis Toxicity	High TPT	0.9689
Honey Bee Toxicity	High HBT	0.7645
Biodegradation	Ready biodegradable	0.7263
Acute Oral Toxicity	III	0.7522
Carcinogenicity (Three-class)	Non-required	0.7719

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3730	LogS
Caco-2 Permeability	1.9072	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9918	LD50, mol/kg
Fish Toxicity	1.1756	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1941	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	Acrylic acids Monocarboxylic acids and derivatives Carbonyl compounds Aromatic hydrocarbons Hydrocarbon derivatives Cyclic olefins Organic oxides Carboxylic acids
Molecular Framework	Not available
Substituents	Styrene - Aromatic hydrocarbon - Acrylic acid or derivatives - Acrylic acid - Carboxylic acid derivative - Carboxylic acid - Cyclic olefin - Monocarboxylic acid or derivatives - Organooxygen compound - Olefin - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Unsaturated hydrocarbon - 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.