1,3,5-TRIS(4-TERT-BUTYL-3-HYDROXY-2,6-DIMETHYLBENZYL)-1,3,5-TRIAZINE-2,4,6-(1H,3H,5H)-TRIONE

Mainterm	1,3,5-TRIS(4-TERT-BUTYL-3-HYDROXY-2,6-DIMETHYLBENZYL)-1,3,5-TRIAZINE-2,4,6-(1H,3H,5H)-TRIONE
CAS Reg.No.(or other ID)	40601-76-1
Regnum	178.2010

From www.fda.gov

2D Structure
CID	93221
IUPAC Name	1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
InChI	InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
InChI Key	XYXJKPCGSGVSBO-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C(=C1CN2C(=O)N(C(=O)N(C2=O)CC3=C(C(=C(C=C3C)C(C)(C)C)O)C)CC4=C(C(=C(C=C4C)C(C)(C)C)O)C)C)O)C(C)(C)C
Molecular Formula	C42H57N3O6
Wikipedia	1,3,5-tri(4-tert-butyl-2,6-dimethyl-3-hydroxybenzyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione

From Pubchem

Property Name	Property Value
Molecular Weight	699.933
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Complexity	1090.0
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 w w P A P 4 A A D A A A Y A A D A A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	122.0
Monoisotopic Mass	699.425
Exact Mass	699.425
XLogP3	None
XLogP3-AA	10.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	51
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+	0.5139
Human Intestinal Absorption	HIA+	0.8060
Caco-2 Permeability	Caco2-	0.5617
P-glycoprotein Substrate	Substrate	0.6328
P-glycoprotein Inhibitor	Non-inhibitor	0.7257
P-glycoprotein Inhibitor	Non-inhibitor	0.6733
Renal Organic Cation Transporter	Non-inhibitor	0.7584
Distribution
Subcellular localization	Mitochondria	0.7756
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6780
CYP450 2D6 Substrate	Non-substrate	0.8184
CYP450 3A4 Substrate	Substrate	0.5285
CYP450 1A2 Inhibitor	Non-inhibitor	0.8517
CYP450 2C9 Inhibitor	Non-inhibitor	0.5593
CYP450 2D6 Inhibitor	Non-inhibitor	0.9085
CYP450 2C19 Inhibitor	Non-inhibitor	0.6896
CYP450 3A4 Inhibitor	Non-inhibitor	0.7854
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6777
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9522
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7445
AMES Toxicity	Non AMES toxic	0.7609
Carcinogens	Non-carcinogens	0.8088
Fish Toxicity	High FHMT	0.9198
Tetrahymena Pyriformis Toxicity	High TPT	0.9216
Honey Bee Toxicity	Low HBT	0.7794
Biodegradation	Not ready biodegradable	0.9964
Acute Oral Toxicity	III	0.6717
Carcinogenicity (Three-class)	Non-required	0.5657

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1589	LogS
Caco-2 Permeability	1.1622	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5627	LD50, mol/kg
Fish Toxicity	1.3403	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6717	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Xylenes
Intermediate Tree Nodes	Not available
Direct Parent	Xylenols
Alternative Parents	Organopnictogen compounds Ureas Organonitrogen compounds Phenylpropanes Para cresols Triazinones Hydrocarbon derivatives m-Xylenes 1,3,5-triazines Organic oxides Organooxygen compounds Heteroaromatic compounds Ortho cresols Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpropane - Xylenol - O-cresol - P-cresol - M-xylene - Phenol - Triazinone - 1,3,5-triazine - Triazine - Heteroaromatic compound - Urea - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as xylenols. These are aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups, and at least one hydroxyl group.