3,5,5-TRIMETHYLCYCLOHEXYL METHACRYLATE

General Information

Mainterm3,5,5-TRIMETHYLCYCLOHEXYL METHACRYLATE
CAS Reg.No.(or other ID)7779-31-9
Regnum 177.1010

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID111032
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate
InChIInChI=1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3
InChI KeyDABQKEQFLJIRHU-UHFFFAOYSA-N
Canonical SMILESCC1CC(CC(C1)(C)C)OC(=O)C(=C)C
Molecular FormulaC13H22O2
Wikipedia3,5,5-trimethylcyclohexyl methacrylate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight210.317
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Complexity266.0
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 x 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 w F A P A A A A A A A A A A A A A A Y A A A A A A A A A A A A A A A = =
Topological Polar Surface Area26.3
Monoisotopic Mass210.162
Exact Mass210.162
XLogP3None
XLogP3-AA4.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count15
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
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+0.8773
Human Intestinal AbsorptionHIA+0.9941
Caco-2 PermeabilityCaco2+0.7221
P-glycoprotein SubstrateNon-substrate0.6473
P-glycoprotein InhibitorInhibitor0.7104
Non-inhibitor0.8795
Renal Organic Cation TransporterNon-inhibitor0.8671
Distribution
Subcellular localizationMitochondria0.7564
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8873
CYP450 2D6 SubstrateNon-substrate0.8893
CYP450 3A4 SubstrateSubstrate0.6394
CYP450 1A2 InhibitorNon-inhibitor0.8496
CYP450 2C9 InhibitorNon-inhibitor0.8410
CYP450 2D6 InhibitorNon-inhibitor0.9454
CYP450 2C19 InhibitorNon-inhibitor0.5237
CYP450 3A4 InhibitorNon-inhibitor0.8146
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8785
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9588
Non-inhibitor0.9329
AMES ToxicityNon AMES toxic0.8835
CarcinogensNon-carcinogens0.6679
Fish ToxicityHigh FHMT0.8942
Tetrahymena Pyriformis ToxicityHigh TPT0.8847
Honey Bee ToxicityHigh HBT0.9151
BiodegradationNot ready biodegradable0.5435
Acute Oral ToxicityIII0.8431
Carcinogenicity (Three-class)Warning0.5422

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.8669LogS
Caco-2 Permeability1.4909LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6342LD50, mol/kg
Fish Toxicity1.1928pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6381pIGC50, 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