OCTADECYL 3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE

General Information

MaintermOCTADECYL 3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE
CAS Reg.No.(or other ID)2082-79-3
Regnum 175.105
178.2010
177.1010

From www.fda.gov

Computed Descriptors

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2D Structure
CID16386
IUPAC Nameoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
InChIInChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
InChI KeySSDSCDGVMJFTEQ-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Molecular FormulaC35H62O3
Wikipediaoctadecyl di-tert-butyl-4-hydroxyhydrocinnamate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight530.878
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count23
Complexity561.0
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 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 g I A A A i A E E C I g I J j K C E R K C c A A k w B E I m A e I y O C 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 Mass530.47
Exact Mass530.47
XLogP3None
XLogP3-AA13.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count38
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
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty alcohol esters
Intermediate Tree NodesNot available
Direct ParentFatty alcohol esters
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsFatty alcohol ester - Phenylpropane - Phenol - Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

From ClassyFire