2,4,6-TRIS(3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL)MESITYLENE

General Information

Mainterm2,4,6-TRIS(3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL)MESITYLENE
CAS Reg.No.(or other ID)1709-70-2
Regnum 178.2010

From www.fda.gov

Computed Descriptors

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2D Structure
CID74370
IUPAC Name4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol
InChIInChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3
InChI KeyVSAWBBYYMBQKIK-UHFFFAOYSA-N
Canonical SMILESCC1=C(C(=C(C(=C1CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
Molecular FormulaC54H78O3
Wikipediatris-bht mesitylene

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight775.215
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Complexity1030.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 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 Y M G A A A A A A A A B V A A A G g A A C A A A D g S A m A A y B o A A A g C A A i B C A A A C A A A g I A A A i A A E C I g I J i K C E R K A c A A k w B E I m A e A w O A P 4 A A C A A A Y A A D A A A Q A A D A A A A A A A A A A A A = =
Topological Polar Surface Area60.7
Monoisotopic Mass774.595
Exact Mass774.595
XLogP3None
XLogP3-AA17.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count57
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+0.6596
Human Intestinal AbsorptionHIA+0.9939
Caco-2 PermeabilityCaco2+0.8504
P-glycoprotein SubstrateSubstrate0.5533
P-glycoprotein InhibitorNon-inhibitor0.8344
Non-inhibitor0.6993
Renal Organic Cation TransporterNon-inhibitor0.8436
Distribution
Subcellular localizationMitochondria0.9247
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7226
CYP450 2D6 SubstrateNon-substrate0.7763
CYP450 3A4 SubstrateSubstrate0.5356
CYP450 1A2 InhibitorNon-inhibitor0.8249
CYP450 2C9 InhibitorInhibitor0.6868
CYP450 2D6 InhibitorNon-inhibitor0.8890
CYP450 2C19 InhibitorInhibitor0.7339
CYP450 3A4 InhibitorNon-inhibitor0.8295
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6702
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9477
Non-inhibitor0.8447
AMES ToxicityNon AMES toxic0.9330
CarcinogensNon-carcinogens0.7167
Fish ToxicityHigh FHMT0.9858
Tetrahymena Pyriformis ToxicityHigh TPT0.9775
Honey Bee ToxicityHigh HBT0.7768
BiodegradationNot ready biodegradable0.9973
Acute Oral ToxicityIII0.8681
Carcinogenicity (Three-class)Non-required0.7517

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.0865LogS
Caco-2 Permeability1.2602LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2444LD50, mol/kg
Fish Toxicity-0.4955pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.6313pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassPhenylpropanoids and polyketides
ClassDiarylheptanoids
SubclassLinear diarylheptanoids
Intermediate Tree NodesNot available
Direct ParentLinear diarylheptanoids
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsLinear 1,7-diphenylheptane skeleton - Diphenylmethane - Phenylpropane - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

From ClassyFire