4-((4,6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL

Mainterm	4-((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

2D Structure
CID	70431
IUPAC Name	4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-ditert-butylphenol
InChI	InChI=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 Key	QRLSTWVLSWCGBT-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)SCCCCCCCC
Molecular Formula	C33H56N4OS2
Wikipedia	4-((4,6-bis(octylthio)-1,3,5-triazin-2-yl)amino)-2,6-bis(1,1-dimethylethyl)-phenol

From Pubchem

Property Name	Property Value
Molecular Weight	588.958
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	20
Complexity	603.0
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 Area	122.0
Monoisotopic Mass	588.39
Exact Mass	588.39
XLogP3	None
XLogP3-AA	13.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	40
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7416
Human Intestinal Absorption	HIA+	0.9134
Caco-2 Permeability	Caco2-	0.5272
P-glycoprotein Substrate	Substrate	0.6410
P-glycoprotein Inhibitor	Non-inhibitor	0.7668
P-glycoprotein Inhibitor	Inhibitor	0.6268
Renal Organic Cation Transporter	Non-inhibitor	0.7005
Distribution
Subcellular localization	Mitochondria	0.6383
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8040
CYP450 2D6 Substrate	Non-substrate	0.7669
CYP450 3A4 Substrate	Non-substrate	0.5281
CYP450 1A2 Inhibitor	Inhibitor	0.5540
CYP450 2C9 Inhibitor	Non-inhibitor	0.5438
CYP450 2D6 Inhibitor	Non-inhibitor	0.7380
CYP450 2C19 Inhibitor	Inhibitor	0.6212
CYP450 3A4 Inhibitor	Inhibitor	0.5880
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7175
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8858
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5284
AMES Toxicity	Non AMES toxic	0.6941
Carcinogens	Non-carcinogens	0.8909
Fish Toxicity	High FHMT	0.9866
Tetrahymena Pyriformis Toxicity	High TPT	0.9899
Honey Bee Toxicity	Low HBT	0.6655
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.6637
Carcinogenicity (Three-class)	Non-required	0.4980

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3542	LogS
Caco-2 Permeability	1.3702	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4773	LD50, mol/kg
Fish Toxicity	1.0748	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1885	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Organopnictogen compounds p-Aminophenols Secondary amines Sulfenyl compounds Alkylarylthioethers Hydrocarbon derivatives Alkyl-2-thio-S-triazines Organooxygen compounds Heteroaromatic compounds Aniline and substituted anilines Aminotriazines Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpropane - 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
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.