ACRYLAMIDE-METHACRYLIC ACID-METHYL ACRYLATE POLYMER

Mainterm	ACRYLAMIDE-METHACRYLIC ACID-METHYL ACRYLATE POLYMER
CAS Reg.No.(or other ID)	51890-90-5
Regnum	175.105 176.170

From www.fda.gov

2D Structure
CID	6452524
IUPAC Name	methyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide
InChI	InChI=1S/2C4H6O2.C3H5NO/c1-3-4(5)6-2;1-3(2)4(5)6;1-2-3(4)5/h3H,1H2,2H3;1H2,2H3,(H,5,6);2H,1H2,(H2,4,5)
InChI Key	VNOPSNUINNKRAY-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)O.COC(=O)C=C.C=CC(=O)N
Molecular Formula	C11H17NO5

From Pubchem

Property Name	Property Value
Molecular Weight	243.259
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Complexity	207.0
CACTVS Substructure Key Fingerprint	A A A D c e B y 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 H g A Q C A A A D A C B g A I C C A B A B g C I A i H S G A C A A A A A A A A I A A E A A E A A B A A A I Q A A Q A A A E 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	107.0
Monoisotopic Mass	243.111
Exact Mass	243.111
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8037
Human Intestinal Absorption	HIA-	0.5524
Caco-2 Permeability	Caco2-	0.5776
P-glycoprotein Substrate	Non-substrate	0.7509
P-glycoprotein Inhibitor	Non-inhibitor	0.9019
P-glycoprotein Inhibitor	Non-inhibitor	0.9454
Renal Organic Cation Transporter	Non-inhibitor	0.9556
Distribution
Subcellular localization	Mitochondria	0.5961
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9056
CYP450 2D6 Substrate	Non-substrate	0.8520
CYP450 3A4 Substrate	Non-substrate	0.5882
CYP450 1A2 Inhibitor	Non-inhibitor	0.9017
CYP450 2C9 Inhibitor	Non-inhibitor	0.8715
CYP450 2D6 Inhibitor	Non-inhibitor	0.9248
CYP450 2C19 Inhibitor	Non-inhibitor	0.9072
CYP450 3A4 Inhibitor	Non-inhibitor	0.9215
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9838
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9971
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9740
AMES Toxicity	Non AMES toxic	0.6380
Carcinogens	Non-carcinogens	0.6792
Fish Toxicity	Low FHMT	0.6252
Tetrahymena Pyriformis Toxicity	Low TPT	0.9935
Honey Bee Toxicity	High HBT	0.5765
Biodegradation	Ready biodegradable	0.7467
Acute Oral Toxicity	III	0.6153
Carcinogenicity (Three-class)	Non-required	0.5556

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.1319	LogS
Caco-2 Permeability	0.5029	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7980	LD50, mol/kg
Fish Toxicity	1.9062	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.1462	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Acrylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Acrylic acid esters
Alternative Parents	Primary carboxylic acid amides Monocarboxylic acids and derivatives Carbonyl compounds Methyl esters Hydrocarbon derivatives Organic oxides Enoate esters Carboxylic acids Organonitrogen compounds
Molecular Framework	Not available
Substituents	Acrylic acid ester - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxamide group - Carboxylic acid ester - Primary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).