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

Mainterm	POLY(ACRYLIC ACID-CO-BUTYL ACRYLATE-CO-ALPHA-METHYLSTYRENE)
CAS Reg.No.(or other ID)	55492-08-5
Regnum	175.105 175.300 175.320 177.1010 178.3790

From www.fda.gov

2D Structure
CID	6453192
IUPAC Name	butyl prop-2-enoate;prop-2-enoic acid;prop-1-en-2-ylbenzene
InChI	InChI=1S/C9H10.C7H12O2.C3H4O2/c1-8(2)9-6-4-3-5-7-9;1-3-5-6-9-7(8)4-2;1-2-3(4)5/h3-7H,1H2,2H3;4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5)
InChI Key	URNGHHPXFOYJBU-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)C=C.CC(=C)C1=CC=CC=C1.C=CC(=O)O
Molecular Formula	C19H26O4

From Pubchem

Property Name	Property Value
Molecular Weight	318.413
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	250.0
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 k 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	318.183
Exact Mass	318.183
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.7857
Human Intestinal Absorption	HIA+	0.9326
Caco-2 Permeability	Caco2+	0.6887
P-glycoprotein Substrate	Substrate	0.5464
P-glycoprotein Inhibitor	Non-inhibitor	0.7323
P-glycoprotein Inhibitor	Non-inhibitor	0.9515
Renal Organic Cation Transporter	Non-inhibitor	0.8517
Distribution
Subcellular localization	Mitochondria	0.7947
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8673
CYP450 2D6 Substrate	Non-substrate	0.8971
CYP450 3A4 Substrate	Non-substrate	0.5457
CYP450 1A2 Inhibitor	Non-inhibitor	0.6897
CYP450 2C9 Inhibitor	Non-inhibitor	0.7504
CYP450 2D6 Inhibitor	Non-inhibitor	0.8593
CYP450 2C19 Inhibitor	Non-inhibitor	0.6276
CYP450 3A4 Inhibitor	Non-inhibitor	0.5277
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7762
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9299
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9378
AMES Toxicity	Non AMES toxic	0.8705
Carcinogens	Non-carcinogens	0.7649
Fish Toxicity	High FHMT	0.9891
Tetrahymena Pyriformis Toxicity	High TPT	0.9995
Honey Bee Toxicity	High HBT	0.7496
Biodegradation	Ready biodegradable	0.9683
Acute Oral Toxicity	III	0.7029
Carcinogenicity (Three-class)	Non-required	0.6692

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6144	LogS
Caco-2 Permeability	1.0928	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6054	LD50, mol/kg
Fish Toxicity	-0.0051	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.9067	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.