General Information

Mainterm4-((4,6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL
CAS Reg.No.(or other ID)991-84-4
Regnum 175.105
178.2010
176.180
177.2600
175.125

From www.fda.gov

Computed Descriptors

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2D Structure
CID70431
IUPAC Name4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-ditert-butylphenol
InChIInChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)
InChI KeyQRLSTWVLSWCGBT-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)SCCCCCCCC
Molecular FormulaC33H56N4OS2
Wikipedia4-((4,6-bis(octylthio)-1,3,5-triazin-2-yl)amino)-2,6-bis(1,1-dimethylethyl)-phenol

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight588.958
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count20
Complexity603.0
CACTVS Substructure Key Fingerprint A A A D c f B / o A B g A A A A A A A A A A A A A A A A A A A A A A A 8 Q A A A A A A A A A A B w A A A H g Q Q C A A A D g y F 2 A C z 1 o b I E g i g A i R C Z A C C U A l h I p A B i A A E b I i I L i L i m Z O E c A h s 0 B N I 2 C e w w O A P g E A C Q A A I A A A A g A S A A B A A A A A A A A A A A A = =
Topological Polar Surface Area122.0
Monoisotopic Mass588.39
Exact Mass588.39
XLogP3None
XLogP3-AA13.4
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count40
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+0.7416
Human Intestinal AbsorptionHIA+0.9134
Caco-2 PermeabilityCaco2-0.5272
P-glycoprotein SubstrateSubstrate0.6410
P-glycoprotein InhibitorNon-inhibitor0.7668
Inhibitor0.6268
Renal Organic Cation TransporterNon-inhibitor0.7005
Distribution
Subcellular localizationMitochondria0.6383
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8040
CYP450 2D6 SubstrateNon-substrate0.7669
CYP450 3A4 SubstrateNon-substrate0.5281
CYP450 1A2 InhibitorInhibitor0.5540
CYP450 2C9 InhibitorNon-inhibitor0.5438
CYP450 2D6 InhibitorNon-inhibitor0.7380
CYP450 2C19 InhibitorInhibitor0.6212
CYP450 3A4 InhibitorInhibitor0.5880
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7175
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8858
Non-inhibitor0.5284
AMES ToxicityNon AMES toxic0.6941
CarcinogensNon-carcinogens0.8909
Fish ToxicityHigh FHMT0.9866
Tetrahymena Pyriformis ToxicityHigh TPT0.9899
Honey Bee ToxicityLow HBT0.6655
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6637
Carcinogenicity (Three-class)Non-required0.4980

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.3542LogS
Caco-2 Permeability1.3702LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.4773LD50, mol/kg
Fish Toxicity1.0748pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1885pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylpropanes
Intermediate Tree NodesNot available
Direct ParentPhenylpropanes
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsPhenylpropane - Aminophenol - P-aminophenol - Alkyl-2-thio-s-triazine - Aryl thioether - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - Phenol - Alkylarylthioether - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Secondary amine - Thioether - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

From ClassyFire