polyfluorooctyl methacrylate, 2-N,N-diethylaminoethylmethacrylate, 2-hydroxyethylmethacrylate

General Information

Maintermpolyfluorooctyl methacrylate, 2-N,N-diethylaminoethylmethacrylate, 2-hydroxyethylmethacrylate
CAS Reg.No.(or other ID)3934-23-4
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID77532
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methylprop-2-enoate
InChIInChI=1S/C12H7F15O2/c1-4(2)5(28)29-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1,3H2,2H3
InChI KeyRUEKTOVLVIXOHT-UHFFFAOYSA-N
Canonical SMILESCC(=C)C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Molecular FormulaC12H7F15O2

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight468.162
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Complexity646.0
CACTVS Substructure Key Fingerprint A A A D c Y B w M c 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 w A A A A A A D A C g g B 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 K 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 Mass468.021
Exact Mass468.021
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count29
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+0.9812
Human Intestinal AbsorptionHIA+0.9940
Caco-2 PermeabilityCaco2+0.5691
P-glycoprotein SubstrateNon-substrate0.7778
P-glycoprotein InhibitorNon-inhibitor0.7821
Non-inhibitor0.7966
Renal Organic Cation TransporterNon-inhibitor0.8851
Distribution
Subcellular localizationMitochondria0.7791
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8824
CYP450 2D6 SubstrateNon-substrate0.8966
CYP450 3A4 SubstrateNon-substrate0.5899
CYP450 1A2 InhibitorNon-inhibitor0.6652
CYP450 2C9 InhibitorNon-inhibitor0.8335
CYP450 2D6 InhibitorNon-inhibitor0.9274
CYP450 2C19 InhibitorNon-inhibitor0.6886
CYP450 3A4 InhibitorNon-inhibitor0.8494
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8320
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9685
Non-inhibitor0.8882
AMES ToxicityNon AMES toxic0.5000
CarcinogensCarcinogens 0.6184
Fish ToxicityHigh FHMT0.9129
Tetrahymena Pyriformis ToxicityHigh TPT0.9897
Honey Bee ToxicityHigh HBT0.8929
BiodegradationNot ready biodegradable0.7392
Acute Oral ToxicityII0.6750
Carcinogenicity (Three-class)Non-required0.5078

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.2018LogS
Caco-2 Permeability1.1312LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity3.0744LD50, mol/kg
Fish Toxicity0.1675pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4671pIGC50, 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 acyclic compounds
SubstituentsEnoate ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic 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