HEXYL METHACRYLATE

From www.fda.gov

2D Structure
CID	8872
IUPAC Name	hexyl 2-methylprop-2-enoate
InChI	InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h2,4-8H2,1,3H3
InChI Key	LNCPIMCVTKXXOY-UHFFFAOYSA-N
Canonical SMILES	CCCCCCOC(=O)C(=C)C
Molecular Formula	C10H18O2
Wikipedia	hexyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	170.252
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	150.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 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 I A I Q A C A A A E A A A A I I G A Q 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	170.131
Exact Mass	170.131
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9543
Human Intestinal Absorption	HIA+	0.9907
Caco-2 Permeability	Caco2+	0.7357
P-glycoprotein Substrate	Non-substrate	0.6008
P-glycoprotein Inhibitor	Non-inhibitor	0.7117
P-glycoprotein Inhibitor	Non-inhibitor	0.8396
Renal Organic Cation Transporter	Non-inhibitor	0.8386
Distribution
Subcellular localization	Mitochondria	0.4930
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9064
CYP450 2D6 Substrate	Non-substrate	0.8808
CYP450 3A4 Substrate	Non-substrate	0.5446
CYP450 1A2 Inhibitor	Non-inhibitor	0.5694
CYP450 2C9 Inhibitor	Non-inhibitor	0.9238
CYP450 2D6 Inhibitor	Non-inhibitor	0.9209
CYP450 2C19 Inhibitor	Non-inhibitor	0.8787
CYP450 3A4 Inhibitor	Non-inhibitor	0.8411
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6689
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8620
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8578
AMES Toxicity	Non AMES toxic	0.9290
Carcinogens	Carcinogens	0.5141
Fish Toxicity	High FHMT	0.9760
Tetrahymena Pyriformis Toxicity	High TPT	0.9786
Honey Bee Toxicity	High HBT	0.8226
Biodegradation	Ready biodegradable	0.9798
Acute Oral Toxicity	III	0.5513
Carcinogenicity (Three-class)	Non-required	0.5814

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2945	LogS
Caco-2 Permeability	1.1927	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2806	LD50, mol/kg
Fish Toxicity	0.1287	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9623	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.