1,3,5-TRIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMOYL)HEXAHYDRO-S-TRIAZINE

Mainterm	1,3,5-TRIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMOYL)HEXAHYDRO-S-TRIAZINE
CAS Reg.No.(or other ID)	26175-70-2
Regnum	178.2010

From www.fda.gov

2D Structure
CID	21885515
IUPAC Name	1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
InChI	InChI=1S/C54H81N3O6/c1-49(2,3)37-25-34(26-38(46(37)61)50(4,5)6)19-22-43(58)55-31-56(44(59)23-20-35-27-39(51(7,8)9)47(62)40(28-35)52(10,11)12)33-57(32-55)45(60)24-21-36-29-41(53(13,14)15)48(63)42(30-36)54(16,17)18/h25-30,61-63H,19-24,31-33H2,1-18H3
InChI Key	VMDYMJSKWCVEEB-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)N2CN(CN(C2)C(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C54H81N3O6
Wikipedia	1,3,5-tris(3,5-di-tert-butyl-4-hydroxyhydrocinnamoyl)hexahydro-S-triazine

From Pubchem

Property Name	Property Value
Molecular Weight	868.257
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	15
Complexity	1270.0
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 S B m A Q z B o M A A g C I A i F S E A A C A A A g I A A A i A E M C I i I J j K C k R K E c A A s w x M I m A e Y 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 Area	122.0
Monoisotopic Mass	867.613
Exact Mass	867.613
XLogP3	None
XLogP3-AA	13.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	63
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-	0.8459
Human Intestinal Absorption	HIA+	0.5920
Caco-2 Permeability	Caco2-	0.5533
P-glycoprotein Substrate	Substrate	0.7847
P-glycoprotein Inhibitor	Inhibitor	0.5896
P-glycoprotein Inhibitor	Inhibitor	0.5515
Renal Organic Cation Transporter	Non-inhibitor	0.6412
Distribution
Subcellular localization	Mitochondria	0.9069
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7893
CYP450 2D6 Substrate	Non-substrate	0.6922
CYP450 3A4 Substrate	Substrate	0.7369
CYP450 1A2 Inhibitor	Non-inhibitor	0.9012
CYP450 2C9 Inhibitor	Non-inhibitor	0.8401
CYP450 2D6 Inhibitor	Non-inhibitor	0.8894
CYP450 2C19 Inhibitor	Non-inhibitor	0.7891
CYP450 3A4 Inhibitor	Inhibitor	0.5192
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8921
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9128
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5225
AMES Toxicity	Non AMES toxic	0.7464
Carcinogens	Non-carcinogens	0.8312
Fish Toxicity	Low FHMT	0.6004
Tetrahymena Pyriformis Toxicity	High TPT	0.8239
Honey Bee Toxicity	Low HBT	0.8535
Biodegradation	Not ready biodegradable	0.8925
Acute Oral Toxicity	III	0.6699
Carcinogenicity (Three-class)	Non-required	0.6334

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9619	LogS
Caco-2 Permeability	0.7972	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3520	LD50, mol/kg
Fish Toxicity	1.5877	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3873	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	Phenols Hydrocarbon derivatives 1,3,5-triazinanes Organic oxides Azacyclic compounds Carbonyl compounds Organonitrogen compounds Tertiary carboxylic acid amides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpropane - Phenol - 1,3,5-triazinane - Triazinane - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.