CYCLOHEXYL METHACRYLATE

From www.fda.gov

2D Structure
CID	7561
IUPAC Name	cyclohexyl 2-methylprop-2-enoate
InChI	InChI=1S/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3
InChI Key	OIWOHHBRDFKZNC-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OC1CCCCC1
Molecular Formula	C10H16O2
Wikipedia	cyclohexyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	168.236
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	178.0
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 w 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 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	168.115
Exact Mass	168.115
XLogP3	None
XLogP3-AA	2.9
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+	0.7920
Human Intestinal Absorption	HIA+	0.9926
Caco-2 Permeability	Caco2+	0.7349
P-glycoprotein Substrate	Non-substrate	0.6733
P-glycoprotein Inhibitor	Non-inhibitor	0.6106
P-glycoprotein Inhibitor	Non-inhibitor	0.9552
Renal Organic Cation Transporter	Non-inhibitor	0.7669
Distribution
Subcellular localization	Mitochondria	0.6651
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8562
CYP450 2D6 Substrate	Non-substrate	0.8933
CYP450 3A4 Substrate	Non-substrate	0.5417
CYP450 1A2 Inhibitor	Non-inhibitor	0.8607
CYP450 2C9 Inhibitor	Non-inhibitor	0.9441
CYP450 2D6 Inhibitor	Non-inhibitor	0.9521
CYP450 2C19 Inhibitor	Non-inhibitor	0.7207
CYP450 3A4 Inhibitor	Non-inhibitor	0.8619
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8326
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6462
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9415
AMES Toxicity	Non AMES toxic	0.9244
Carcinogens	Non-carcinogens	0.8567
Fish Toxicity	High FHMT	0.8832
Tetrahymena Pyriformis Toxicity	Low TPT	0.6148
Honey Bee Toxicity	High HBT	0.8847
Biodegradation	Ready biodegradable	0.8797
Acute Oral Toxicity	III	0.5148
Carcinogenicity (Three-class)	Non-required	0.5959

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4483	LogS
Caco-2 Permeability	1.4271	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2794	LD50, mol/kg
Fish Toxicity	0.4509	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0218	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 homomonocyclic compounds
Substituents	Enoate ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic 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.