N,N,N',N'-tetrakis(2-hydroxyethylhexanediamide

Mainterm	N,N,N',N'-tetrakis(2-hydroxyethylhexanediamide
CAS Reg.No.(or other ID)	6334-25-4
Regnum

From www.fda.gov

2D Structure
CID	95283
IUPAC Name	N,N,N',N'-tetrakis(2-hydroxyethyl)hexanediamide
InChI	InChI=1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2
InChI Key	OKRNLSUTBJUVKA-UHFFFAOYSA-N
Canonical SMILES	C(CCC(=O)N(CCO)CCO)CC(=O)N(CCO)CCO
Molecular Formula	C14H28N2O6
Wikipedia	N,N,N',N'-tetrakis(2-hydroxyethyl)adipamide

From Pubchem

Property Name	Property Value
Molecular Weight	320.386
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Complexity	272.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 A A A A A A A A A A A A A A A A A H g A A C A A A C A D h g A Y A A A M A A g A I A A E Q E A A A A A A A A A A A A A E I A A A C E B I A g A A E A A A A B g C Q A A E Y C 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 A A A A A A A = =
Topological Polar Surface Area	122.0
Monoisotopic Mass	320.195
Exact Mass	320.195
XLogP3	None
XLogP3-AA	-2.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.7972
Human Intestinal Absorption	HIA+	0.5201
Caco-2 Permeability	Caco2-	0.6381
P-glycoprotein Substrate	Non-substrate	0.5603
P-glycoprotein Inhibitor	Non-inhibitor	0.7554
P-glycoprotein Inhibitor	Non-inhibitor	0.8117
Renal Organic Cation Transporter	Non-inhibitor	0.8604
Distribution
Subcellular localization	Mitochondria	0.7260
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8109
CYP450 2D6 Substrate	Non-substrate	0.8109
CYP450 3A4 Substrate	Non-substrate	0.7055
CYP450 1A2 Inhibitor	Non-inhibitor	0.9525
CYP450 2C9 Inhibitor	Non-inhibitor	0.9387
CYP450 2D6 Inhibitor	Non-inhibitor	0.9455
CYP450 2C19 Inhibitor	Non-inhibitor	0.9076
CYP450 3A4 Inhibitor	Non-inhibitor	0.8638
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9764
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9506
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9214
AMES Toxicity	Non AMES toxic	0.8058
Carcinogens	Non-carcinogens	0.8103
Fish Toxicity	Low FHMT	0.9164
Tetrahymena Pyriformis Toxicity	Low TPT	0.9697
Honey Bee Toxicity	Low HBT	0.8203
Biodegradation	Ready biodegradable	0.6805
Acute Oral Toxicity	III	0.6416
Carcinogenicity (Three-class)	Non-required	0.6872

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9279	LogS
Caco-2 Permeability	0.4693	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6375	LD50, mol/kg
Fish Toxicity	2.9752	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9082	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty amides
Intermediate Tree Nodes	Not available
Direct Parent	N-acyl amines
Alternative Parents	Organopnictogen compounds Alkanolamines Primary alcohols Hydrocarbon derivatives Organic oxides Carbonyl compounds Tertiary carboxylic acid amides
Molecular Framework	Aliphatic acyclic compounds
Substituents	N-acyl-amine - Tertiary carboxylic acid amide - Carboxamide group - Alkanolamine - Carboxylic acid derivative - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.