POLY(BUTYL METHACRYLATE-CO-METHYL METHACRYLATE)

Mainterm	POLY(BUTYL METHACRYLATE-CO-METHYL METHACRYLATE)
CAS Reg.No.(or other ID)	25608-33-7
Regnum	175.105 176.180 177.1010 178.3790

From www.fda.gov

2D Structure
CID	62798
IUPAC Name	butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
InChI	InChI=1S/C8H14O2.C5H8O2/c1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3/h2,4-6H2,1,3H3;1H2,2-3H3
InChI Key	WHLPIOPUASGRQN-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)C(=C)C.CC(=C)C(=O)OC
Molecular Formula	C13H22O4

From Pubchem

Property Name	Property Value
Molecular Weight	242.315
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	222.0
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 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 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	242.152
Exact Mass	242.152
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8944
Human Intestinal Absorption	HIA+	0.8807
Caco-2 Permeability	Caco2+	0.6365
P-glycoprotein Substrate	Non-substrate	0.5787
P-glycoprotein Inhibitor	Non-inhibitor	0.5219
P-glycoprotein Inhibitor	Non-inhibitor	0.7323
Renal Organic Cation Transporter	Non-inhibitor	0.8796
Distribution
Subcellular localization	Mitochondria	0.6598
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9019
CYP450 2D6 Substrate	Non-substrate	0.8786
CYP450 3A4 Substrate	Substrate	0.5495
CYP450 1A2 Inhibitor	Non-inhibitor	0.7675
CYP450 2C9 Inhibitor	Non-inhibitor	0.8872
CYP450 2D6 Inhibitor	Non-inhibitor	0.9232
CYP450 2C19 Inhibitor	Non-inhibitor	0.8347
CYP450 3A4 Inhibitor	Non-inhibitor	0.7502
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8127
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9388
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9330
AMES Toxicity	Non AMES toxic	0.8160
Carcinogens	Non-carcinogens	0.5747
Fish Toxicity	High FHMT	0.9183
Tetrahymena Pyriformis Toxicity	High TPT	0.9264
Honey Bee Toxicity	High HBT	0.8232
Biodegradation	Ready biodegradable	0.9871
Acute Oral Toxicity	III	0.6340
Carcinogenicity (Three-class)	Non-required	0.6546

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2920	LogS
Caco-2 Permeability	0.9840	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4023	LD50, mol/kg
Fish Toxicity	0.3853	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6821	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 Methyl esters Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Not available
Substituents	Enoate ester - Methyl 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 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.