METHACRYLIC ACID-METHYL ACRYLATE COPOLYMER

Mainterm	METHACRYLIC ACID-METHYL ACRYLATE COPOLYMER
CAS Reg.No.(or other ID)	26589-39-9
Regnum	175.105 175.300 175.320 176.170 176.180 177.1010

From www.fda.gov

2D Structure
CID	65358
IUPAC Name	methyl prop-2-enoate;2-methylprop-2-enoic acid
InChI	InChI=1S/2C4H6O2/c1-3-4(5)6-2;1-3(2)4(5)6/h3H,1H2,2H3;1H2,2H3,(H,5,6)
InChI Key	IQSHMXAZFHORGY-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)O.COC(=O)C=C
Molecular Formula	C8H12O4

From Pubchem

Property Name	Property Value
Molecular Weight	172.18
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	150.0
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 i D S C A A 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 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	172.074
Exact Mass	172.074
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.7467
Human Intestinal Absorption	HIA+	0.6504
Caco-2 Permeability	Caco2+	0.5169
P-glycoprotein Substrate	Non-substrate	0.6973
P-glycoprotein Inhibitor	Non-inhibitor	0.8273
P-glycoprotein Inhibitor	Non-inhibitor	0.9106
Renal Organic Cation Transporter	Non-inhibitor	0.9341
Distribution
Subcellular localization	Mitochondria	0.7840
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8699
CYP450 2D6 Substrate	Non-substrate	0.9213
CYP450 3A4 Substrate	Non-substrate	0.6413
CYP450 1A2 Inhibitor	Non-inhibitor	0.9433
CYP450 2C9 Inhibitor	Non-inhibitor	0.9190
CYP450 2D6 Inhibitor	Non-inhibitor	0.9409
CYP450 2C19 Inhibitor	Non-inhibitor	0.9009
CYP450 3A4 Inhibitor	Non-inhibitor	0.8852
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9602
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9736
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9812
AMES Toxicity	Non AMES toxic	0.5109
Carcinogens	Carcinogens	0.5112
Fish Toxicity	High FHMT	0.8956
Tetrahymena Pyriformis Toxicity	Low TPT	0.9154
Honey Bee Toxicity	High HBT	0.8569
Biodegradation	Ready biodegradable	0.8837
Acute Oral Toxicity	IV	0.4938
Carcinogenicity (Three-class)	Non-required	0.7697

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.5218	LogS
Caco-2 Permeability	0.7635	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7582	LD50, mol/kg
Fish Toxicity	0.8659	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6382	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acids
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acids
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Not available
Substituents	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 carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.