1,1,3-TRIS(5-TERT-BUTYL-4-HYDROXY-2-METHYLPHENYL)BUTANE

General Information

Mainterm1,1,3-TRIS(5-TERT-BUTYL-4-HYDROXY-2-METHYLPHENYL)BUTANE
CAS Reg.No.(or other ID)1843-03-4
Regnum 175.105
178.2010

From www.fda.gov

Computed Descriptors

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2D Structure
CID92905
IUPAC Name4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol
InChIInChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3
InChI KeyPRWJPWSKLXYEPD-UHFFFAOYSA-N
Canonical SMILESCC1=CC(=C(C=C1C(C)CC(C2=CC(=C(C=C2C)O)C(C)(C)C)C3=CC(=C(C=C3C)O)C(C)(C)C)C(C)(C)C)O
Molecular FormulaC37H52O3
Wikipedia1,1,3-tri(3-tert-butyl-4-hydroxy-6-methylphenyl)butane

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight544.82
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Complexity758.0
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 A A A A A A A A A B U A A A G g A A C A A A D w 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 G 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 P A P 4 A A D A A A Y A A D A A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area60.7
Monoisotopic Mass544.392
Exact Mass544.392
XLogP3None
XLogP3-AA11.5
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count40
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
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+0.8017
Human Intestinal AbsorptionHIA+0.9931
Caco-2 PermeabilityCaco2+0.8769
P-glycoprotein SubstrateSubstrate0.5229
P-glycoprotein InhibitorNon-inhibitor0.7907
Non-inhibitor0.6391
Renal Organic Cation TransporterNon-inhibitor0.8862
Distribution
Subcellular localizationMitochondria0.8896
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7393
CYP450 2D6 SubstrateNon-substrate0.7724
CYP450 3A4 SubstrateSubstrate0.5875
CYP450 1A2 InhibitorNon-inhibitor0.5318
CYP450 2C9 InhibitorInhibitor0.8438
CYP450 2D6 InhibitorNon-inhibitor0.7461
CYP450 2C19 InhibitorInhibitor0.7569
CYP450 3A4 InhibitorNon-inhibitor0.7457
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7061
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9617
Non-inhibitor0.7557
AMES ToxicityNon AMES toxic0.9676
CarcinogensNon-carcinogens0.6775
Fish ToxicityHigh FHMT0.9213
Tetrahymena Pyriformis ToxicityHigh TPT0.9452
Honey Bee ToxicityHigh HBT0.7338
BiodegradationNot ready biodegradable0.9943
Acute Oral ToxicityIV0.6408
Carcinogenicity (Three-class)Non-required0.6624

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.5768LogS
Caco-2 Permeability1.3551LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6217LD50, mol/kg
Fish Toxicity0.1242pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.7185pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
SubclassCinnamylphenols
Intermediate Tree NodesNot available
Direct ParentCinnamylphenols
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsCinnamylphenol - Cyclofarsesane sesquiterpenoid - Sesquiterpenoid - Diphenylmethane - Phenylpropane - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 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 cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

From ClassyFire