2,5-DI-TERT-AMYLHYDROQUINONE

General Information

Mainterm2,5-DI-TERT-AMYLHYDROQUINONE
CAS Reg.No.(or other ID)79-74-3
Regnum 175.105
177.2600

From www.fda.gov

Computed Descriptors

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2D Structure
CID6610
IUPAC Name2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol
InChIInChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3
InChI KeyCZNRFEXEPBITDS-UHFFFAOYSA-N
Canonical SMILESCCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O
Molecular FormulaC16H26O2
Wikipedia2,5-di-tert-pentylhydroquinone

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight250.382
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity242.0
CACTVS Substructure Key Fingerprint A A A D c e B 4 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 A A A A A A A A A A A B A 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 G C I g I J i K C E B K A c A A k w B E I m A f A w P A P w Q A B A A A I A A C C A A I A A B A A A A A A A A A A A A = =
Topological Polar Surface Area40.5
Monoisotopic Mass250.193
Exact Mass250.193
XLogP3None
XLogP3-AA5.6
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count18
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+0.8665
Human Intestinal AbsorptionHIA+0.9952
Caco-2 PermeabilityCaco2+0.8450
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.9142
Non-inhibitor0.8655
Renal Organic Cation TransporterNon-inhibitor0.9236
Distribution
Subcellular localizationMitochondria0.8455
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7641
CYP450 2D6 SubstrateNon-substrate0.7062
CYP450 3A4 SubstrateSubstrate0.5478
CYP450 1A2 InhibitorInhibitor0.7611
CYP450 2C9 InhibitorInhibitor0.5469
CYP450 2D6 InhibitorNon-inhibitor0.7034
CYP450 2C19 InhibitorNon-inhibitor0.5000
CYP450 3A4 InhibitorNon-inhibitor0.5245
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6716
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9513
Non-inhibitor0.8796
AMES ToxicityNon AMES toxic0.9339
CarcinogensNon-carcinogens0.6151
Fish ToxicityHigh FHMT0.8417
Tetrahymena Pyriformis ToxicityHigh TPT0.9690
Honey Bee ToxicityHigh HBT0.7742
BiodegradationNot ready biodegradable0.9728
Acute Oral ToxicityIII0.7870
Carcinogenicity (Three-class)Non-required0.6879

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.5215LogS
Caco-2 Permeability1.6414LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1291LD50, mol/kg
Fish Toxicity0.5375pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.8548pIGC50, 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 - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 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