SEC-BUTYL METHACRYLATE

From www.fda.gov

2D Structure
CID	97732
IUPAC Name	butan-2-yl 2-methylprop-2-enoate
InChI	InChI=1S/C8H14O2/c1-5-7(4)10-8(9)6(2)3/h7H,2,5H2,1,3-4H3
InChI Key	VXTQKJXIZHSXBY-UHFFFAOYSA-N
Canonical SMILES	CCC(C)OC(=O)C(=C)C
Molecular Formula	C8H14O2
Wikipedia	sec-butyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	142.198
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	138.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 A A A A D B S 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 A 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	26.3
Monoisotopic Mass	142.099
Exact Mass	142.099
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9273
Human Intestinal Absorption	HIA+	0.9943
Caco-2 Permeability	Caco2+	0.6909
P-glycoprotein Substrate	Non-substrate	0.7266
P-glycoprotein Inhibitor	Inhibitor	0.5622
P-glycoprotein Inhibitor	Non-inhibitor	0.8327
Renal Organic Cation Transporter	Non-inhibitor	0.9317
Distribution
Subcellular localization	Mitochondria	0.4913
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8965
CYP450 2D6 Substrate	Non-substrate	0.8980
CYP450 3A4 Substrate	Non-substrate	0.5681
CYP450 1A2 Inhibitor	Non-inhibitor	0.8314
CYP450 2C9 Inhibitor	Non-inhibitor	0.8959
CYP450 2D6 Inhibitor	Non-inhibitor	0.9338
CYP450 2C19 Inhibitor	Non-inhibitor	0.7990
CYP450 3A4 Inhibitor	Non-inhibitor	0.8151
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6369
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9144
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9408
AMES Toxicity	Non AMES toxic	0.8233
Carcinogens	Carcinogens	0.7585
Fish Toxicity	High FHMT	0.8334
Tetrahymena Pyriformis Toxicity	High TPT	0.7727
Honey Bee Toxicity	High HBT	0.9080
Biodegradation	Ready biodegradable	0.9385
Acute Oral Toxicity	III	0.5591
Carcinogenicity (Three-class)	Non-required	0.4859

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5608	LogS
Caco-2 Permeability	1.2989	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5200	LD50, mol/kg
Fish Toxicity	1.5260	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3237	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	Aliphatic acyclic compounds
Substituents	Enoate 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.