3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMIC ACID TRIESTER WITH 1,3,5-TRIS(2-HYDROXYETHYL)-S-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE

Mainterm	3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMIC ACID TRIESTER WITH 1,3,5-TRIS(2-HYDROXYETHYL)-S-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE
CAS Reg.No.(or other ID)	34137-09-2
Regnum	175.105 178.2010

From www.fda.gov

2D Structure
CID	64868
IUPAC Name	2-[3,5-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
InChI	InChI=1S/C60H87N3O12/c1-55(2,3)40-31-37(32-41(49(40)67)56(4,5)6)19-22-46(64)73-28-25-61-52(70)62(26-29-74-47(65)23-20-38-33-42(57(7,8)9)50(68)43(34-38)58(10,11)12)54(72)63(53(61)71)27-30-75-48(66)24-21-39-35-44(59(13,14)15)51(69)45(36-39)60(16,17)18/h31-36,67-69H,19-30H2,1-18H3
InChI Key	MQRCHVBRBGNZGJ-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCN2C(=O)N(C(=O)N(C2=O)CCOC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)CCOC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C60H87N3O12
Wikipedia	3,5-di-tert-butyl-4-hydroxyhydrocinnamic acid triester with 1,3,5-tris(2- hydroxyethyl)-S-triazine-2,4,6(1H,3H,5H)- trione

From Pubchem

Property Name	Property Value
Molecular Weight	1042.365
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	27
Complexity	1630.0
CACTVS Substructure Key Fingerprint	A A A D c f B / P 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 h m A Y z D o M A B g C I A i D S G A A C A A A g I A A A i A E M C I i K J j K C E R K D c A A s x z M Y m A e I 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	201.0
Monoisotopic Mass	1041.629
Exact Mass	1041.629
XLogP3	None
XLogP3-AA	13.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	75
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-	0.8970
Human Intestinal Absorption	HIA-	0.5204
Caco-2 Permeability	Caco2-	0.5795
P-glycoprotein Substrate	Substrate	0.6716
P-glycoprotein Inhibitor	Inhibitor	0.5233
P-glycoprotein Inhibitor	Non-inhibitor	0.5261
Renal Organic Cation Transporter	Non-inhibitor	0.6977
Distribution
Subcellular localization	Mitochondria	0.8914
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7231
CYP450 2D6 Substrate	Non-substrate	0.8438
CYP450 3A4 Substrate	Substrate	0.6157
CYP450 1A2 Inhibitor	Non-inhibitor	0.8584
CYP450 2C9 Inhibitor	Non-inhibitor	0.6544
CYP450 2D6 Inhibitor	Non-inhibitor	0.9233
CYP450 2C19 Inhibitor	Non-inhibitor	0.6779
CYP450 3A4 Inhibitor	Non-inhibitor	0.6033
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5241
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8580
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5771
AMES Toxicity	Non AMES toxic	0.7748
Carcinogens	Non-carcinogens	0.8552
Fish Toxicity	High FHMT	0.7077
Tetrahymena Pyriformis Toxicity	High TPT	0.9750
Honey Bee Toxicity	Low HBT	0.7985
Biodegradation	Not ready biodegradable	0.9924
Acute Oral Toxicity	III	0.6442
Carcinogenicity (Three-class)	Non-required	0.5928

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5856	LogS
Caco-2 Permeability	0.7765	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2969	LD50, mol/kg
Fish Toxicity	1.3211	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5623	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Organopnictogen compounds Carboxylic acid esters Ureas Organonitrogen compounds Phenylpropanes Fatty acid esters Triazinones Hydrocarbon derivatives 1,3,5-triazines Organic oxides Heteroaromatic compounds Phenols Carbonyl compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpropane - Tricarboxylic acid or derivatives - Fatty acid ester - Phenol - Triazinone - Monocyclic benzene moiety - Triazine - 1,3,5-triazine - Fatty acyl - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Urea - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.