N,N'-HEXAMETHYLENEBIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMAMIDE)

Mainterm	N,N'-HEXAMETHYLENEBIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMAMIDE)
CAS Reg.No.(or other ID)	23128-74-7
Regnum	175.300 178.2010

From www.fda.gov

2D Structure
CID	90004
IUPAC Name	3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide
InChI	InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)
InChI Key	OKOBUGCCXMIKDM-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C40H64N2O4
Wikipedia	N,N'-hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)

From Pubchem

Property Name	Property Value
Molecular Weight	636.962
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	17
Complexity	811.0
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 w Y A A A A A A A A A A B Q A A A H g A Q C A A A D g T B m A Q y B o L A A g C I A i F S E A A C A A A g I A A A i I E M C I g I J j K C k R K E c A A k 1 h G 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	98.7
Monoisotopic Mass	636.487
Exact Mass	636.487
XLogP3	None
XLogP3-AA	10.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	46
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-	0.5802
Human Intestinal Absorption	HIA+	0.9242
Caco-2 Permeability	Caco2-	0.6595
P-glycoprotein Substrate	Substrate	0.7788
P-glycoprotein Inhibitor	Non-inhibitor	0.7574
P-glycoprotein Inhibitor	Non-inhibitor	0.6365
Renal Organic Cation Transporter	Non-inhibitor	0.7934
Distribution
Subcellular localization	Mitochondria	0.9408
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7412
CYP450 2D6 Substrate	Non-substrate	0.6976
CYP450 3A4 Substrate	Substrate	0.6788
CYP450 1A2 Inhibitor	Non-inhibitor	0.8476
CYP450 2C9 Inhibitor	Non-inhibitor	0.7371
CYP450 2D6 Inhibitor	Non-inhibitor	0.7425
CYP450 2C19 Inhibitor	Non-inhibitor	0.6306
CYP450 3A4 Inhibitor	Inhibitor	0.5946
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7831
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9696
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5161
AMES Toxicity	Non AMES toxic	0.8507
Carcinogens	Non-carcinogens	0.8219
Fish Toxicity	High FHMT	0.8684
Tetrahymena Pyriformis Toxicity	High TPT	0.9721
Honey Bee Toxicity	Low HBT	0.7560
Biodegradation	Not ready biodegradable	0.9842
Acute Oral Toxicity	III	0.6935
Carcinogenicity (Three-class)	Non-required	0.6726

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6951	LogS
Caco-2 Permeability	0.8430	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2470	LD50, mol/kg
Fish Toxicity	1.2384	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2814	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 Secondary carboxylic acid amides Phenols Hydrocarbon derivatives Organic oxides Fatty amides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Phenol - Fatty amide - Fatty acyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.