POLY(ACRYLIC ACID-CO-ETHYL ACRYLATE-CO-ALPHA-METHYLSTYRENE)

Mainterm	POLY(ACRYLIC ACID-CO-ETHYL ACRYLATE-CO-ALPHA-METHYLSTYRENE)
CAS Reg.No.(or other ID)	58639-86-4
Regnum	175.105 177.1010 178.3790

From www.fda.gov

2D Structure
CID	6453671
IUPAC Name	ethyl prop-2-enoate;prop-2-enoic acid;prop-1-en-2-ylbenzene
InChI	InChI=1S/C9H10.C5H8O2.C3H4O2/c1-8(2)9-6-4-3-5-7-9;1-3-5(6)7-4-2;1-2-3(4)5/h3-7H,1H2,2H3;3H,1,4H2,2H3;2H,1H2,(H,4,5)
InChI Key	UOLGPBDHRYLNCG-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C=C.CC(=C)C1=CC=CC=C1.C=CC(=O)O
Molecular Formula	C17H22O4

From Pubchem

Property Name	Property Value
Molecular Weight	290.359
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	229.0
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 g m A I y C I A A B 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 M R C C I A A g g A A I u I c A g I 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	63.6
Monoisotopic Mass	290.152
Exact Mass	290.152
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6689
Human Intestinal Absorption	HIA+	0.9329
Caco-2 Permeability	Caco2+	0.6972
P-glycoprotein Substrate	Non-substrate	0.5591
P-glycoprotein Inhibitor	Non-inhibitor	0.7693
P-glycoprotein Inhibitor	Non-inhibitor	0.9306
Renal Organic Cation Transporter	Non-inhibitor	0.8910
Distribution
Subcellular localization	Mitochondria	0.8652
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8746
CYP450 2D6 Substrate	Non-substrate	0.9213
CYP450 3A4 Substrate	Non-substrate	0.6240
CYP450 1A2 Inhibitor	Non-inhibitor	0.8378
CYP450 2C9 Inhibitor	Non-inhibitor	0.5982
CYP450 2D6 Inhibitor	Non-inhibitor	0.8952
CYP450 2C19 Inhibitor	Non-inhibitor	0.7142
CYP450 3A4 Inhibitor	Non-inhibitor	0.6029
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7483
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9590
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9667
AMES Toxicity	Non AMES toxic	0.7843
Carcinogens	Non-carcinogens	0.5813
Fish Toxicity	High FHMT	0.9814
Tetrahymena Pyriformis Toxicity	High TPT	0.9981
Honey Bee Toxicity	High HBT	0.7993
Biodegradation	Ready biodegradable	0.9118
Acute Oral Toxicity	III	0.6704
Carcinogenicity (Three-class)	Non-required	0.7612

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7935	LogS
Caco-2 Permeability	0.9588	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8478	LD50, mol/kg
Fish Toxicity	0.5317	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1219	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropenes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropenes
Alternative Parents	Acrylic acids Styrenes Monocarboxylic acids and derivatives Carbonyl compounds Branched unsaturated hydrocarbons Aromatic hydrocarbons Hydrocarbon derivatives Acrylic acid esters Organic oxides Enoate esters Cyclic olefins Carboxylic acids
Molecular Framework	Not available
Substituents	Phenylpropene - Styrene - Acrylic acid ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Acrylic acid or derivatives - Acrylic acid - Aromatic hydrocarbon - Branched unsaturated hydrocarbon - Carboxylic acid ester - Monocarboxylic acid or derivatives - Cyclic olefin - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Olefin - Organic oxide - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.