METHYL METHACRYLATE-BUTYL ACRYLATE COPOLYMER

Mainterm	METHYL METHACRYLATE-BUTYL ACRYLATE COPOLYMER
CAS Reg.No.(or other ID)	25852-37-3
Regnum	175.105 176.170 177.1010 178.3790 177.1520

From www.fda.gov

2D Structure
CID	62802
IUPAC Name	butyl prop-2-enoate;methyl 2-methylprop-2-enoate
InChI	InChI=1S/C7H12O2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h4H,2-3,5-6H2,1H3;1H2,2-3H3
InChI Key	AHVOFPQVUVXHNL-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)C=C.CC(=C)C(=O)OC
Molecular Formula	C12H20O4

From Pubchem

Property Name	Property Value
Molecular Weight	228.288
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	191.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A D A C g g A I C C A A A B A 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 C A A A E A A A A I 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	52.6
Monoisotopic Mass	228.136
Exact Mass	228.136
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.8512
Human Intestinal Absorption	HIA+	0.9111
Caco-2 Permeability	Caco2+	0.6405
P-glycoprotein Substrate	Non-substrate	0.5800
P-glycoprotein Inhibitor	Non-inhibitor	0.5338
P-glycoprotein Inhibitor	Non-inhibitor	0.8001
Renal Organic Cation Transporter	Non-inhibitor	0.8875
Distribution
Subcellular localization	Mitochondria	0.7028
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8966
CYP450 2D6 Substrate	Non-substrate	0.8760
CYP450 3A4 Substrate	Substrate	0.5207
CYP450 1A2 Inhibitor	Non-inhibitor	0.7451
CYP450 2C9 Inhibitor	Non-inhibitor	0.8720
CYP450 2D6 Inhibitor	Non-inhibitor	0.9234
CYP450 2C19 Inhibitor	Non-inhibitor	0.8024
CYP450 3A4 Inhibitor	Non-inhibitor	0.7427
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8177
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9364
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9570
AMES Toxicity	Non AMES toxic	0.7701
Carcinogens	Non-carcinogens	0.5635
Fish Toxicity	High FHMT	0.9438
Tetrahymena Pyriformis Toxicity	High TPT	0.9606
Honey Bee Toxicity	High HBT	0.8382
Biodegradation	Ready biodegradable	0.9813
Acute Oral Toxicity	IV	0.5580
Carcinogenicity (Three-class)	Non-required	0.6557

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1068	LogS
Caco-2 Permeability	1.0622	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3950	LD50, mol/kg
Fish Toxicity	0.2154	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9839	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	Monocarboxylic acids and derivatives Methyl esters Hydrocarbon derivatives Organic oxides Enoate esters Carbonyl compounds
Molecular Framework	Not available
Substituents	Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).