POLY(DIVINYLBENZENE-CO-METHYL METHACRYLATE)

Mainterm	POLY(DIVINYLBENZENE-CO-METHYL METHACRYLATE)
CAS Reg.No.(or other ID)	9017-37-2
Regnum	175.105 176.180 177.1010 178.3790

From www.fda.gov

2D Structure
CID	3080659
IUPAC Name	1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate
InChI	InChI=1S/C10H10.C5H8O2/c1-3-9-7-5-6-8-10(9)4-2;1-4(2)5(6)7-3/h3-8H,1-2H2;1H2,2-3H3
InChI Key	ZXHDFKAHCABVAF-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OC.C=CC1=CC=CC=C1C=C
Molecular Formula	C15H18O2

From Pubchem

Property Name	Property Value
Molecular Weight	230.307
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	202.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A D A C A m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A M g I J C K A M R C A I A A g g A A I q I c A g I A O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	230.131
Exact Mass	230.131
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.8847
Human Intestinal Absorption	HIA+	0.9892
Caco-2 Permeability	Caco2+	0.8338
P-glycoprotein Substrate	Non-substrate	0.6908
P-glycoprotein Inhibitor	Non-inhibitor	0.6681
P-glycoprotein Inhibitor	Non-inhibitor	0.9531
Renal Organic Cation Transporter	Non-inhibitor	0.8634
Distribution
Subcellular localization	Mitochondria	0.7752
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8603
CYP450 2D6 Substrate	Non-substrate	0.8992
CYP450 3A4 Substrate	Non-substrate	0.6071
CYP450 1A2 Inhibitor	Non-inhibitor	0.6892
CYP450 2C9 Inhibitor	Non-inhibitor	0.9255
CYP450 2D6 Inhibitor	Non-inhibitor	0.9351
CYP450 2C19 Inhibitor	Non-inhibitor	0.7142
CYP450 3A4 Inhibitor	Non-inhibitor	0.9154
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5384
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9400
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9674
AMES Toxicity	Non AMES toxic	0.9188
Carcinogens	Non-carcinogens	0.6599
Fish Toxicity	High FHMT	0.9676
Tetrahymena Pyriformis Toxicity	High TPT	0.9345
Honey Bee Toxicity	High HBT	0.8325
Biodegradation	Ready biodegradable	0.8051
Acute Oral Toxicity	III	0.6671
Carcinogenicity (Three-class)	Non-required	0.7467

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5977	LogS
Caco-2 Permeability	1.8580	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4503	LD50, mol/kg
Fish Toxicity	0.9374	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2809	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	Monocarboxylic acids and derivatives Methyl esters Aromatic hydrocarbons Hydrocarbon derivatives Cyclic olefins Organic oxides Enoate esters Carbonyl compounds
Molecular Framework	Not available
Substituents	Styrene - Aromatic hydrocarbon - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Cyclic olefin - Monocarboxylic acid or derivatives - Organooxygen compound - Olefin - Carbonyl group - Organic oxygen compound - 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.