Copolymer of n-butyl methacrylate and iso-butyl methacrylate

Mainterm	Copolymer of n-butyl methacrylate and iso-butyl methacrylate
CAS Reg.No.(or other ID)	9011-53-4
Regnum

From www.fda.gov

2D Structure
CID	6441313
IUPAC Name	butyl 2-methylprop-2-enoate;(E)-2,5-dimethylhex-2-enoate
InChI	InChI=1S/2C8H14O2/c1-6(2)4-5-7(3)8(9)10;1-4-5-6-10-8(9)7(2)3/h5-6H,4H2,1-3H3,(H,9,10);2,4-6H2,1,3H3/p-1/b7-5+;
InChI Key	JVASPBMDPCASNP-GZOLSCHFSA-M
Canonical SMILES	CCCCOC(=O)C(=C)C.CC(C)CC=C(C)C(=O)[O-]
Molecular Formula	C16H27O4-

From Pubchem

Property Name	Property Value
Molecular Weight	283.388
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	267.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 Q 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 g A A A A C A E A A E g A B A A A I Q A C E A A E g A A I I Y I A A A A 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 = =
Topological Polar Surface Area	66.4
Monoisotopic Mass	283.191
Exact Mass	283.191
Compound Is Canonicalized	True
Formal Charge	-1
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8914
Human Intestinal Absorption	HIA+	0.6120
Caco-2 Permeability	Caco2+	0.5965
P-glycoprotein Substrate	Non-substrate	0.5517
P-glycoprotein Inhibitor	Non-inhibitor	0.6736
P-glycoprotein Inhibitor	Non-inhibitor	0.8461
Renal Organic Cation Transporter	Non-inhibitor	0.9054
Distribution
Subcellular localization	Mitochondria	0.6994
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8959
CYP450 2D6 Substrate	Non-substrate	0.8767
CYP450 3A4 Substrate	Substrate	0.5649
CYP450 1A2 Inhibitor	Non-inhibitor	0.7503
CYP450 2C9 Inhibitor	Non-inhibitor	0.8135
CYP450 2D6 Inhibitor	Non-inhibitor	0.9073
CYP450 2C19 Inhibitor	Non-inhibitor	0.7946
CYP450 3A4 Inhibitor	Non-inhibitor	0.7668
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8089
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9466
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9343
AMES Toxicity	Non AMES toxic	0.9096
Carcinogens	Non-carcinogens	0.5274
Fish Toxicity	High FHMT	0.9795
Tetrahymena Pyriformis Toxicity	High TPT	0.9667
Honey Bee Toxicity	High HBT	0.8052
Biodegradation	Ready biodegradable	0.9965
Acute Oral Toxicity	III	0.5107
Carcinogenicity (Three-class)	Non-required	0.5734

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7961	LogS
Caco-2 Permeability	0.8981	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5011	LD50, mol/kg
Fish Toxicity	0.3111	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5919	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Organic anions Hydrocarbon derivatives Unsaturated fatty acids Organic oxides Methyl-branched fatty acids Enoate esters Carboxylic acids Carboxylic acid salts
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Unsaturated fatty acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic anion - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.