2,2'-OXAMIDOBIS(ETHYL 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE)

Mainterm	2,2'-OXAMIDOBIS(ETHYL 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE)
CAS Reg.No.(or other ID)	70331-94-1
Regnum	175.105 178.2010

From www.fda.gov

2D Structure
CID	93405
IUPAC Name	2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
InChI	InChI=1S/C40H60N2O8/c1-37(2,3)27-21-25(22-28(33(27)45)38(4,5)6)13-15-31(43)49-19-17-41-35(47)36(48)42-18-20-50-32(44)16-14-26-23-29(39(7,8)9)34(46)30(24-26)40(10,11)12/h21-24,45-46H,13-20H2,1-12H3,(H,41,47)(H,42,48)
InChI Key	OXWDLAHVJDUQJM-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C40H60N2O8

From Pubchem

Property Name	Property Value
Molecular Weight	696.926
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	18
Complexity	990.0
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 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 h m A Y y D o L A B g C I A i H S G A A C A A A g I A A A i I G M C I g K Z j K C E T K T c A A k 1 h G 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	151.0
Monoisotopic Mass	696.435
Exact Mass	696.435
XLogP3	None
XLogP3-AA	8.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	50
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-	0.9477
Human Intestinal Absorption	HIA-	0.7125
Caco-2 Permeability	Caco2-	0.7512
P-glycoprotein Substrate	Substrate	0.8703
P-glycoprotein Inhibitor	Non-inhibitor	0.6046
P-glycoprotein Inhibitor	Non-inhibitor	0.7388
Renal Organic Cation Transporter	Non-inhibitor	0.8784
Distribution
Subcellular localization	Mitochondria	0.9088
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7685
CYP450 2D6 Substrate	Non-substrate	0.7856
CYP450 3A4 Substrate	Substrate	0.6263
CYP450 1A2 Inhibitor	Non-inhibitor	0.8580
CYP450 2C9 Inhibitor	Non-inhibitor	0.8481
CYP450 2D6 Inhibitor	Non-inhibitor	0.8080
CYP450 2C19 Inhibitor	Non-inhibitor	0.6529
CYP450 3A4 Inhibitor	Non-inhibitor	0.5490
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6788
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9867
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5104
AMES Toxicity	Non AMES toxic	0.9113
Carcinogens	Non-carcinogens	0.8300
Fish Toxicity	High FHMT	0.9522
Tetrahymena Pyriformis Toxicity	High TPT	0.9903
Honey Bee Toxicity	Low HBT	0.7531
Biodegradation	Not ready biodegradable	0.9927
Acute Oral Toxicity	III	0.7041
Carcinogenicity (Three-class)	Non-required	0.7063

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8796	LogS
Caco-2 Permeability	0.3198	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3573	LD50, mol/kg
Fish Toxicity	1.2289	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2054	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Alpha amino acid amides
Alternative Parents	Organopnictogen compounds Carboxylic acid esters Phenylpropanes Fatty acid esters Hydrocarbon derivatives Organic oxides Secondary carboxylic acid amides Dicarboxylic acids and derivatives Phenols Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alpha-amino acid amide - Phenylpropane - Fatty acid ester - Phenol - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.