POLY(METHACRYLIC ACID), HOMOPOLYMER

Mainterm	POLY(METHACRYLIC ACID), HOMOPOLYMER
CAS Reg.No.(or other ID)	25087-26-7
Regnum	175.105 175.300 176.180

From www.fda.gov

2D Structure
CID	4093
IUPAC Name	2-methylprop-2-enoic acid
InChI	InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
InChI Key	CERQOIWHTDAKMF-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)O
Molecular Formula	C4H6O2
Wikipedia	methacrylic acid

From Pubchem

Property Name	Property Value
Molecular Weight	86.09
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	83.5
CACTVS Substructure Key Fingerprint	A A A D c Y B g 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 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 A C C A A A A 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 A Q A A Q A A A A A A A E 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	37.3
Monoisotopic Mass	86.037
Exact Mass	86.037
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8659
Human Intestinal Absorption	HIA+	0.9751
Caco-2 Permeability	Caco2+	0.6018
P-glycoprotein Substrate	Non-substrate	0.7841
P-glycoprotein Inhibitor	Non-inhibitor	0.9406
P-glycoprotein Inhibitor	Non-inhibitor	0.9883
Renal Organic Cation Transporter	Non-inhibitor	0.9285
Distribution
Subcellular localization	Mitochondria	0.5332
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8213
CYP450 2D6 Substrate	Non-substrate	0.9380
CYP450 3A4 Substrate	Non-substrate	0.7280
CYP450 1A2 Inhibitor	Non-inhibitor	0.9545
CYP450 2C9 Inhibitor	Non-inhibitor	0.9310
CYP450 2D6 Inhibitor	Non-inhibitor	0.9549
CYP450 2C19 Inhibitor	Non-inhibitor	0.9488
CYP450 3A4 Inhibitor	Non-inhibitor	0.9257
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9603
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9519
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9842
AMES Toxicity	Non AMES toxic	0.9298
Carcinogens	Carcinogens	0.6284
Fish Toxicity	High FHMT	0.8081
Tetrahymena Pyriformis Toxicity	Low TPT	0.9539
Honey Bee Toxicity	High HBT	0.8552
Biodegradation	Ready biodegradable	0.9143
Acute Oral Toxicity	III	0.7689
Carcinogenicity (Three-class)	Non-required	0.7250

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4815	LogS
Caco-2 Permeability	1.3677	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9410	LD50, mol/kg
Fish Toxicity	1.2451	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7663	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	Aliphatic acyclic compounds
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.