HEXAMETHYLENEBIS (3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE)

General Information

MaintermHEXAMETHYLENEBIS (3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE)
CAS Reg.No.(or other ID)35074-77-2
Regnum 178.2010
178.3570
177.2470
177.2480

From www.fda.gov

Computed Descriptors

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2D Structure
CID64870
IUPAC Name6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
InChIInChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3
InChI KeyZVVFVKJZNVSANF-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCCCCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Molecular FormulaC40H62O6
Wikipediahexamethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight638.93
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count19
Complexity805.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 O 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 I J j K C E R K C c A A k w B E I 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 Area93.1
Monoisotopic Mass638.455
Exact Mass638.455
XLogP3None
XLogP3-AA11.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count46
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-0.5417
Human Intestinal AbsorptionHIA+0.7582
Caco-2 PermeabilityCaco2+0.5821
P-glycoprotein SubstrateSubstrate0.6707
P-glycoprotein InhibitorNon-inhibitor0.7093
Inhibitor0.7418
Renal Organic Cation TransporterNon-inhibitor0.7836
Distribution
Subcellular localizationMitochondria0.9810
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7813
CYP450 2D6 SubstrateNon-substrate0.8780
CYP450 3A4 SubstrateSubstrate0.6470
CYP450 1A2 InhibitorNon-inhibitor0.7139
CYP450 2C9 InhibitorInhibitor0.5826
CYP450 2D6 InhibitorNon-inhibitor0.9031
CYP450 2C19 InhibitorNon-inhibitor0.5195
CYP450 3A4 InhibitorNon-inhibitor0.8660
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8073
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9047
Non-inhibitor0.6824
AMES ToxicityNon AMES toxic0.8976
CarcinogensNon-carcinogens0.8084
Fish ToxicityHigh FHMT0.9884
Tetrahymena Pyriformis ToxicityHigh TPT0.9989
Honey Bee ToxicityHigh HBT0.6819
BiodegradationNot ready biodegradable0.9832
Acute Oral ToxicityIV0.4998
Carcinogenicity (Three-class)Non-required0.6625

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.5853LogS
Caco-2 Permeability0.6582LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0455LD50, mol/kg
Fish Toxicity0.0444pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.6289pIGC50, 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 - Phenol - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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