General Information

MaintermCYCLOHEXYL METHACRYLATE
CAS Reg.No.(or other ID)101-43-9
Regnum 177.1010

From www.fda.gov

Computed Descriptors

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2D Structure
CID7561
IUPAC Namecyclohexyl 2-methylprop-2-enoate
InChIInChI=1S/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3
InChI KeyOIWOHHBRDFKZNC-UHFFFAOYSA-N
Canonical SMILESCC(=C)C(=O)OC1CCCCC1
Molecular FormulaC10H16O2
Wikipediacyclohexyl methacrylate

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight168.236
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Complexity178.0
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 Area26.3
Monoisotopic Mass168.115
Exact Mass168.115
XLogP3None
XLogP3-AA2.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count12
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.7920
Human Intestinal AbsorptionHIA+0.9926
Caco-2 PermeabilityCaco2+0.7349
P-glycoprotein SubstrateNon-substrate0.6733
P-glycoprotein InhibitorNon-inhibitor0.6106
Non-inhibitor0.9552
Renal Organic Cation TransporterNon-inhibitor0.7669
Distribution
Subcellular localizationMitochondria0.6651
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8562
CYP450 2D6 SubstrateNon-substrate0.8933
CYP450 3A4 SubstrateNon-substrate0.5417
CYP450 1A2 InhibitorNon-inhibitor0.8607
CYP450 2C9 InhibitorNon-inhibitor0.9441
CYP450 2D6 InhibitorNon-inhibitor0.9521
CYP450 2C19 InhibitorNon-inhibitor0.7207
CYP450 3A4 InhibitorNon-inhibitor0.8619
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8326
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6462
Non-inhibitor0.9415
AMES ToxicityNon AMES toxic0.9244
CarcinogensNon-carcinogens0.8567
Fish ToxicityHigh FHMT0.8832
Tetrahymena Pyriformis ToxicityLow TPT0.6148
Honey Bee ToxicityHigh HBT0.8847
BiodegradationReady biodegradable0.8797
Acute Oral ToxicityIII0.5148
Carcinogenicity (Three-class)Non-required0.5959

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.4483LogS
Caco-2 Permeability1.4271LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.2794LD50, mol/kg
Fish Toxicity0.4509pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0218pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassCarboxylic acid derivatives
Intermediate Tree NodesCarboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
Direct ParentEnoate esters
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsEnoate ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
DescriptionThis 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.

From ClassyFire