POLY(ACRYLIC ACID-CO-ALPHA-METHYLSTYRENE-CO-STYRENE)

Mainterm	POLY(ACRYLIC ACID-CO-ALPHA-METHYLSTYRENE-CO-STYRENE)
CAS Reg.No.(or other ID)	52831-04-6
Regnum	175.105 175.300 175.320 176.170

From www.fda.gov

2D Structure
CID	65423
IUPAC Name	prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
InChI	InChI=1S/C9H10.C8H8.C3H4O2/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-2-3(4)5/h3-7H,1H2,2H3;2-7H,1H2;2H,1H2,(H,4,5)
InChI Key	XIQGQTYUPQAUBV-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C1=CC=CC=C1.C=CC1=CC=CC=C1.C=CC(=O)O
Molecular Formula	C20H22O2

From Pubchem

Property Name	Property Value
Molecular Weight	294.394
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	221.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 Y A A A A A A A A A A B Q A A A G g A A C A A A D A C A m A A y 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 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	37.3
Monoisotopic Mass	294.162
Exact Mass	294.162
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.8208
Human Intestinal Absorption	HIA+	0.9914
Caco-2 Permeability	Caco2+	0.8646
P-glycoprotein Substrate	Non-substrate	0.6553
P-glycoprotein Inhibitor	Non-inhibitor	0.8516
P-glycoprotein Inhibitor	Non-inhibitor	0.9787
Renal Organic Cation Transporter	Non-inhibitor	0.8473
Distribution
Subcellular localization	Mitochondria	0.5191
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7644
CYP450 2D6 Substrate	Non-substrate	0.9482
CYP450 3A4 Substrate	Non-substrate	0.6890
CYP450 1A2 Inhibitor	Non-inhibitor	0.8595
CYP450 2C9 Inhibitor	Non-inhibitor	0.8454
CYP450 2D6 Inhibitor	Non-inhibitor	0.9320
CYP450 2C19 Inhibitor	Non-inhibitor	0.8139
CYP450 3A4 Inhibitor	Non-inhibitor	0.7767
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7377
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9372
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9624
AMES Toxicity	Non AMES toxic	0.9488
Carcinogens	Non-carcinogens	0.5777
Fish Toxicity	High FHMT	0.9860
Tetrahymena Pyriformis Toxicity	High TPT	0.9776
Honey Bee Toxicity	High HBT	0.7788
Biodegradation	Ready biodegradable	0.5798
Acute Oral Toxicity	III	0.7056
Carcinogenicity (Three-class)	Non-required	0.7044

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8471	LogS
Caco-2 Permeability	1.7718	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0170	LD50, mol/kg
Fish Toxicity	0.6369	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1149	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 Cyclic olefins Organic oxides Carboxylic acids
Molecular Framework	Not available
Substituents	Phenylpropene - Styrene - Acrylic acid or derivatives - Acrylic acid - Aromatic hydrocarbon - Branched unsaturated hydrocarbon - Monocarboxylic acid or derivatives - Cyclic olefin - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Olefin - Carbonyl group - 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.