POLY(BUTYL METHACRYLATE-CO-1-VINYL-2-PYRROLIDONE)

Mainterm	POLY(BUTYL METHACRYLATE-CO-1-VINYL-2-PYRROLIDONE)
CAS Reg.No.(or other ID)	29014-50-4
Regnum	176.180

From www.fda.gov

2D Structure
CID	168854
IUPAC Name	butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
InChI	InChI=1S/C8H14O2.C6H9NO/c1-4-5-6-10-8(9)7(2)3;1-2-7-5-3-4-6(7)8/h2,4-6H2,1,3H3;2H,1,3-5H2
InChI Key	FXHJZKRJFLROBJ-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)C(=C)C.C=CN1CCCC1=O
Molecular Formula	C14H23NO3

From Pubchem

Property Name	Property Value
Molecular Weight	253.342
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	247.0
CACTVS Substructure Key Fingerprint	A A A D c e B y M A A A A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A D A D h g A Y C C A M A B A C I A g H W W A A A A A A A A g A I A A E I A E A A B B A A o Q A G A A A E B g C A I I A E 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	46.6
Monoisotopic Mass	253.168
Exact Mass	253.168
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9464
Human Intestinal Absorption	HIA+	0.9699
Caco-2 Permeability	Caco2+	0.5261
P-glycoprotein Substrate	Substrate	0.6196
P-glycoprotein Inhibitor	Inhibitor	0.6609
P-glycoprotein Inhibitor	Non-inhibitor	0.9383
Renal Organic Cation Transporter	Non-inhibitor	0.6811
Distribution
Subcellular localization	Mitochondria	0.5888
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8800
CYP450 2D6 Substrate	Non-substrate	0.7895
CYP450 3A4 Substrate	Substrate	0.6222
CYP450 1A2 Inhibitor	Inhibitor	0.6228
CYP450 2C9 Inhibitor	Non-inhibitor	0.5715
CYP450 2D6 Inhibitor	Non-inhibitor	0.8356
CYP450 2C19 Inhibitor	Inhibitor	0.5925
CYP450 3A4 Inhibitor	Non-inhibitor	0.6942
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5238
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9380
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9094
AMES Toxicity	Non AMES toxic	0.6678
Carcinogens	Non-carcinogens	0.8802
Fish Toxicity	High FHMT	0.7990
Tetrahymena Pyriformis Toxicity	High TPT	0.5667
Honey Bee Toxicity	Low HBT	0.5653
Biodegradation	Ready biodegradable	0.8180
Acute Oral Toxicity	III	0.6990
Carcinogenicity (Three-class)	Non-required	0.5258

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1738	LogS
Caco-2 Permeability	0.9447	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0760	LD50, mol/kg
Fish Toxicity	1.1395	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1576	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 Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Not available
Substituents	Enoate ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic 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.