ETHYLENEBIS(OXYETHYLENE)-BIS-(3-TERT-BUTYL-4-HYDROXY-5-METHYLHYDRO-CINNAMATE)

General Information

MaintermETHYLENEBIS(OXYETHYLENE)-BIS-(3-TERT-BUTYL-4-HYDROXY-5-METHYLHYDRO-CINNAMATE)
CAS Reg.No.(or other ID)36443-68-2
Regnum 178.2010

From www.fda.gov

Computed Descriptors

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2D Structure
CID91620
IUPAC Name2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
InChIInChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3
InChI KeyQSRJVOOOWGXUDY-UHFFFAOYSA-N
Canonical SMILESCC1=C(C(=CC(=C1)CCC(=O)OCCOCCOCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C)C(C)(C)C)O
Molecular FormulaC34H50O8
Wikipediatriethylene glycol bis-(3-(3'-tert-butyl-4'-hydroxy-5'-methylphenyl)propionate)

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight586.766
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Complexity734.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 P 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 Y A A A A A A A A A A B Q A A A G g A A C A A A D g S g m A I y D o A A B g C I A i D S C A A C A A A g I A A A i A E E C I g J J j K C E R K C c A A k w B E K m A e I y O C P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area112.0
Monoisotopic Mass586.351
Exact Mass586.351
XLogP3None
XLogP3-AA6.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count42
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+0.6000
Human Intestinal AbsorptionHIA+0.7867
Caco-2 PermeabilityCaco2+0.5493
P-glycoprotein SubstrateSubstrate0.7608
P-glycoprotein InhibitorNon-inhibitor0.5146
Inhibitor0.8839
Renal Organic Cation TransporterNon-inhibitor0.7768
Distribution
Subcellular localizationMitochondria0.9674
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8029
CYP450 2D6 SubstrateNon-substrate0.8633
CYP450 3A4 SubstrateSubstrate0.6972
CYP450 1A2 InhibitorNon-inhibitor0.7781
CYP450 2C9 InhibitorNon-inhibitor0.5622
CYP450 2D6 InhibitorNon-inhibitor0.9169
CYP450 2C19 InhibitorNon-inhibitor0.6685
CYP450 3A4 InhibitorNon-inhibitor0.7877
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8938
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9231
Inhibitor0.5463
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8197
Fish ToxicityHigh FHMT0.9708
Tetrahymena Pyriformis ToxicityHigh TPT0.9959
Honey Bee ToxicityHigh HBT0.5898
BiodegradationNot ready biodegradable0.9768
Acute Oral ToxicityIII0.5415
Carcinogenicity (Three-class)Non-required0.6386

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.2551LogS
Caco-2 Permeability0.5982LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9484LD50, mol/kg
Fish Toxicity0.7580pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2844pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylpropanes
Intermediate Tree NodesNot available
Direct ParentPhenylpropanes
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsPhenylpropane - O-cresol - Fatty acid ester - Toluene - Phenol - Dicarboxylic acid or derivatives - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

From ClassyFire