1,3,5-TRIS(3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL)-S-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE

Mainterm	1,3,5-TRIS(3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL)-S-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE
CAS Reg.No.(or other ID)	27676-62-6
Regnum	175.105 178.2010

From www.fda.gov

2D Structure
CID	93115
IUPAC Name	1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
InChI	InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3
InChI Key	VNQNXQYZMPJLQX-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2C(=O)N(C(=O)N(C2=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C48H69N3O6
Wikipedia	tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate

From Pubchem

Property Name	Property Value
Molecular Weight	784.095
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Complexity	1170.0
CACTVS Substructure Key Fingerprint	A A A D c f B / O 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 8 Y M E A A A A A A A A B U A A A H g A A C A A A D g T B m A Q z B o M A A g C I A i B C E A C C A A A g I A A A i A A M D I i I J i K C k R O E c A h s x z M I m A e Q 0 O I 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 Area	122.0
Monoisotopic Mass	783.519
Exact Mass	783.519
XLogP3	None
XLogP3-AA	12.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	57
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-	0.5072
Human Intestinal Absorption	HIA+	0.8708
Caco-2 Permeability	Caco2-	0.5490
P-glycoprotein Substrate	Substrate	0.5296
P-glycoprotein Inhibitor	Non-inhibitor	0.7484
P-glycoprotein Inhibitor	Non-inhibitor	0.6886
Renal Organic Cation Transporter	Non-inhibitor	0.7942
Distribution
Subcellular localization	Mitochondria	0.8376
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7321
CYP450 2D6 Substrate	Non-substrate	0.8191
CYP450 3A4 Substrate	Substrate	0.5080
CYP450 1A2 Inhibitor	Non-inhibitor	0.8257
CYP450 2C9 Inhibitor	Inhibitor	0.5065
CYP450 2D6 Inhibitor	Non-inhibitor	0.9070
CYP450 2C19 Inhibitor	Non-inhibitor	0.7199
CYP450 3A4 Inhibitor	Non-inhibitor	0.7032
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7084
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9386
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7290
AMES Toxicity	Non AMES toxic	0.7671
Carcinogens	Non-carcinogens	0.7818
Fish Toxicity	High FHMT	0.7926
Tetrahymena Pyriformis Toxicity	High TPT	0.9325
Honey Bee Toxicity	Low HBT	0.7829
Biodegradation	Not ready biodegradable	0.9964
Acute Oral Toxicity	III	0.6872
Carcinogenicity (Three-class)	Non-required	0.5590

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0823	LogS
Caco-2 Permeability	1.1789	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4114	LD50, mol/kg
Fish Toxicity	1.4539	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6456	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 Ureas Organonitrogen compounds Triazinones Hydrocarbon derivatives 1,3,5-triazines Organic oxides Organooxygen compounds Heteroaromatic compounds Phenols Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpropane - Phenol - Triazinone - Triazine - 1,3,5-triazine - Heteroaromatic compound - Urea - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen 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.