N,N'-DISTEAROYLETHYLENEDIAMINE

Mainterm	N,N'-DISTEAROYLETHYLENEDIAMINE
CAS Reg.No.(or other ID)	110-30-5
Regnum	175.105 175.300 176.170 177.1200 177.2470 177.2480

From www.fda.gov

2D Structure
CID	8044
IUPAC Name	N-[2-(octadecanoylamino)ethyl]octadecanamide
InChI	InChI=1S/C38H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42)
InChI Key	RKISUIUJZGSLEV-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC
Molecular Formula	C38H76N2O2
Wikipedia	ethylene distearamide

From Pubchem

Property Name	Property Value
Molecular Weight	593.038
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	35
Complexity	503.0
CACTVS Substructure Key Fingerprint	A A A D c f B / M 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 Q A A A A C A D B g A Q C A A L A A A A I A A E Q E A A A A A A A A A A A A I E I A A A A Q B I A g A A U A A A A F g C A A A E Y i I 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 = =
Topological Polar Surface Area	58.2
Monoisotopic Mass	592.591
Exact Mass	592.591
XLogP3	None
XLogP3-AA	15.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	42
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+	0.9665
Human Intestinal Absorption	HIA+	0.9357
Caco-2 Permeability	Caco2+	0.5660
P-glycoprotein Substrate	Substrate	0.6935
P-glycoprotein Inhibitor	Non-inhibitor	0.5652
P-glycoprotein Inhibitor	Non-inhibitor	0.9555
Renal Organic Cation Transporter	Non-inhibitor	0.8910
Distribution
Subcellular localization	Lysosome	0.4609
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8953
CYP450 2D6 Substrate	Non-substrate	0.7277
CYP450 3A4 Substrate	Non-substrate	0.6630
CYP450 1A2 Inhibitor	Non-inhibitor	0.8461
CYP450 2C9 Inhibitor	Non-inhibitor	0.9058
CYP450 2D6 Inhibitor	Non-inhibitor	0.9428
CYP450 2C19 Inhibitor	Non-inhibitor	0.8762
CYP450 3A4 Inhibitor	Non-inhibitor	0.9183
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9729
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9550
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8655
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.6250
Fish Toxicity	High FHMT	0.5066
Tetrahymena Pyriformis Toxicity	High TPT	0.9880
Honey Bee Toxicity	Low HBT	0.7805
Biodegradation	Not ready biodegradable	0.7143
Acute Oral Toxicity	III	0.7647
Carcinogenicity (Three-class)	Non-required	0.6781

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7652	LogS
Caco-2 Permeability	0.7719	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1207	LD50, mol/kg
Fish Toxicity	1.8268	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1908	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 Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	N-acyl-amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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.