POLY(METHACRYLIC ACID-CO-METHYL METHACRYLATE)

Mainterm	POLY(METHACRYLIC ACID-CO-METHYL METHACRYLATE)
CAS Reg.No.(or other ID)	25086-15-1
Regnum	175.105 176.170 176.180 177.1010 178.3790

From www.fda.gov

2D Structure
CID	65310
IUPAC Name	methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
InChI	InChI=1S/C5H8O2.C4H6O2/c1-4(2)5(6)7-3;1-3(2)4(5)6/h1H2,2-3H3;1H2,2H3,(H,5,6)
InChI Key	IWVKTOUOPHGZRX-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)O.CC(=C)C(=O)OC
Molecular Formula	C9H14O4

From Pubchem

Property Name	Property Value
Molecular Weight	186.207
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	178.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 A A A A A A A A A A A A A G g A A C A A A D A C A g A I C C A A A B g C I A g D S C A A A A A A A A A A A A A E A A E A A B A A A I Q A A Q A A A A A A A M I 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 A A A A A A = =
Topological Polar Surface Area	63.6
Monoisotopic Mass	186.089
Exact Mass	186.089
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+	0.7195
Human Intestinal Absorption	HIA+	0.6334
Caco-2 Permeability	Caco2+	0.5333
P-glycoprotein Substrate	Non-substrate	0.7017
P-glycoprotein Inhibitor	Non-inhibitor	0.7757
P-glycoprotein Inhibitor	Non-inhibitor	0.8328
Renal Organic Cation Transporter	Non-inhibitor	0.9403
Distribution
Subcellular localization	Mitochondria	0.7529
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8626
CYP450 2D6 Substrate	Non-substrate	0.9103
CYP450 3A4 Substrate	Non-substrate	0.6029
CYP450 1A2 Inhibitor	Non-inhibitor	0.9547
CYP450 2C9 Inhibitor	Non-inhibitor	0.9250
CYP450 2D6 Inhibitor	Non-inhibitor	0.9410
CYP450 2C19 Inhibitor	Non-inhibitor	0.9105
CYP450 3A4 Inhibitor	Non-inhibitor	0.8323
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9562
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9714
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9793
AMES Toxicity	AMES toxic	0.6539
Carcinogens	Carcinogens	0.5508
Fish Toxicity	High FHMT	0.8962
Tetrahymena Pyriformis Toxicity	Low TPT	0.8439
Honey Bee Toxicity	High HBT	0.8791
Biodegradation	Ready biodegradable	0.7847
Acute Oral Toxicity	IV	0.5028
Carcinogenicity (Three-class)	Non-required	0.7386

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8183	LogS
Caco-2 Permeability	0.8645	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8910	LD50, mol/kg
Fish Toxicity	0.8663	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2563	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
Direct Parent	Enoate esters
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acids Methyl esters Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Not available
Substituents	Enoate ester - Methyl ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.