HEXADECYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE

General Information

MaintermHEXADECYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE
CAS Reg.No.(or other ID)67845-93-6
Regnum 178.2010

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID94623
IUPAC Namehexadecyl 3,5-ditert-butyl-4-hydroxybenzoate
InChIInChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,32H,8-22H2,1-7H3
InChI KeyNZYMWGXNIUZYRC-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Molecular FormulaC31H54O3
Wikipediapalmityl 3,5-di-tert-butyl-4-hydroxybenzoate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight474.77
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count19
Complexity504.0
CACTVS Substructure Key Fingerprint A A A D c f 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 g m A I y D o A A B g C I A i D S C A A C A A A k I A A A i A E E C M g I J j K C N R q C c Q A k w B E I u Y e I 7 P z 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 Area46.5
Monoisotopic Mass474.407
Exact Mass474.407
XLogP3None
XLogP3-AA12.5
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count34
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+0.8773
Human Intestinal AbsorptionHIA+0.9936
Caco-2 PermeabilityCaco2+0.8212
P-glycoprotein SubstrateSubstrate0.6000
P-glycoprotein InhibitorNon-inhibitor0.8359
Non-inhibitor0.8245
Renal Organic Cation TransporterNon-inhibitor0.8453
Distribution
Subcellular localizationMitochondria0.9472
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8075
CYP450 2D6 SubstrateNon-substrate0.8790
CYP450 3A4 SubstrateSubstrate0.6486
CYP450 1A2 InhibitorInhibitor0.5744
CYP450 2C9 InhibitorInhibitor0.5666
CYP450 2D6 InhibitorNon-inhibitor0.8546
CYP450 2C19 InhibitorNon-inhibitor0.7253
CYP450 3A4 InhibitorNon-inhibitor0.6741
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8620
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9526
Non-inhibitor0.7287
AMES ToxicityNon AMES toxic0.9185
CarcinogensNon-carcinogens0.7499
Fish ToxicityHigh FHMT0.9722
Tetrahymena Pyriformis ToxicityHigh TPT0.9998
Honey Bee ToxicityHigh HBT0.7596
BiodegradationNot ready biodegradable0.8290
Acute Oral ToxicityIII0.7310
Carcinogenicity (Three-class)Non-required0.5675

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.9315LogS
Caco-2 Permeability1.2049LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9936LD50, mol/kg
Fish Toxicity0.0831pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.6036pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassBenzoic acids and derivatives
Intermediate Tree NodesBenzoic acid esters - p-Hydroxybenzoic acid esters
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsP-hydroxybenzoic acid alkyl ester - Phenylpropane - Benzoyl - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

From ClassyFire