N,N'-DILINOLEOYLETHYLENEDIAMINE

Mainterm	N,N'-DILINOLEOYLETHYLENEDIAMINE
CAS Reg.No.(or other ID)	14614-46-1
Regnum	176.180 177.1200

From www.fda.gov

2D Structure
CID	72941506
IUPAC Name	(9Z,12Z)-N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]octadeca-9,12-dienamide
InChI	InChI=1S/C38H68N2O2/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/h11-14,17-20H,3-10,15-16,21-36H2,1-2H3,(H,39,41)(H,40,42)/b13-11-,14-12-,19-17-,20-18-
InChI Key	SRGYBLJHKNFHPU-MAZCIEHSSA-N
Canonical SMILES	CCCCCC=CCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCC=CCCCCC
Molecular Formula	C38H68N2O2
Wikipedia	N,N'-ethylenebis(linoleic amide)

From Pubchem

Property Name	Property Value
Molecular Weight	584.974
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	31
Complexity	648.0
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 C I A C F S E A A A A A A g A A A I C I E I A A g A Q B I A g Q A U A A A A l g C I A A M 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	584.528
Exact Mass	584.528
XLogP3	None
XLogP3-AA	12.4
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	4
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9710
Human Intestinal Absorption	HIA+	0.9675
Caco-2 Permeability	Caco2+	0.5695
P-glycoprotein Substrate	Substrate	0.7221
P-glycoprotein Inhibitor	Inhibitor	0.5323
P-glycoprotein Inhibitor	Non-inhibitor	0.9268
Renal Organic Cation Transporter	Non-inhibitor	0.8922
Distribution
Subcellular localization	Mitochondria	0.5008
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8811
CYP450 2D6 Substrate	Non-substrate	0.7398
CYP450 3A4 Substrate	Non-substrate	0.6399
CYP450 1A2 Inhibitor	Non-inhibitor	0.8001
CYP450 2C9 Inhibitor	Non-inhibitor	0.8908
CYP450 2D6 Inhibitor	Non-inhibitor	0.9398
CYP450 2C19 Inhibitor	Non-inhibitor	0.8652
CYP450 3A4 Inhibitor	Non-inhibitor	0.8455
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9619
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9416
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8893
AMES Toxicity	Non AMES toxic	0.8826
Carcinogens	Non-carcinogens	0.6404
Fish Toxicity	High FHMT	0.7680
Tetrahymena Pyriformis Toxicity	High TPT	0.9975
Honey Bee Toxicity	Low HBT	0.7428
Biodegradation	Not ready biodegradable	0.8464
Acute Oral Toxicity	III	0.7033
Carcinogenicity (Three-class)	Non-required	0.6490

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9586	LogS
Caco-2 Permeability	0.8011	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0765	LD50, mol/kg
Fish Toxicity	1.6277	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0396	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	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 - 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.