2,6-DI-TERT-BUTYL-P-PHENYLPHENOL

General Information

Mainterm2,6-DI-TERT-BUTYL-P-PHENYLPHENOL
CAS Reg.No.(or other ID)2668-47-5
Regnum 177.2600

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID17578
IUPAC Name2,6-ditert-butyl-4-phenylphenol
InChIInChI=1S/C20H26O/c1-19(2,3)16-12-15(14-10-8-7-9-11-14)13-17(18(16)21)20(4,5)6/h7-13,21H,1-6H3
InChI KeyJIEWQZNTUPWNMX-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CC=CC=C2
Molecular FormulaC20H26O
Wikipedia2,6-di-tert-butyl-p-phenylphenol

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight282.427
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Complexity303.0
CACTVS Substructure Key Fingerprint A A A D c e B 4 I 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 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 I 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 P A 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 Area20.2
Monoisotopic Mass282.198
Exact Mass282.198
XLogP3None
XLogP3-AA6.5
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count21
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+0.9447
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8728
P-glycoprotein SubstrateNon-substrate0.6182
P-glycoprotein InhibitorNon-inhibitor0.7736
Non-inhibitor0.8729
Renal Organic Cation TransporterNon-inhibitor0.8894
Distribution
Subcellular localizationMitochondria0.9076
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6887
CYP450 2D6 SubstrateNon-substrate0.5491
CYP450 3A4 SubstrateSubstrate0.5690
CYP450 1A2 InhibitorInhibitor0.9304
CYP450 2C9 InhibitorInhibitor0.8128
CYP450 2D6 InhibitorNon-inhibitor0.9492
CYP450 2C19 InhibitorInhibitor0.8006
CYP450 3A4 InhibitorNon-inhibitor0.8399
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6612
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9704
Non-inhibitor0.7981
AMES ToxicityNon AMES toxic0.9671
CarcinogensNon-carcinogens0.6531
Fish ToxicityHigh FHMT0.9755
Tetrahymena Pyriformis ToxicityHigh TPT0.9855
Honey Bee ToxicityHigh HBT0.7836
BiodegradationNot ready biodegradable0.9928
Acute Oral ToxicityIII0.7750
Carcinogenicity (Three-class)Non-required0.6300

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.0636LogS
Caco-2 Permeability1.7020LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9633LD50, mol/kg
Fish Toxicity-0.5798pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.0943pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassBiphenyls and derivatives
Intermediate Tree NodesNot available
Direct ParentBiphenyls and derivatives
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsBiphenyl - Phenylpropane - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

From ClassyFire