N-ACETYL-N-(2-HYDROXYETHYL)-N'-OLEOYLETHYLENEDIAMINE

Mainterm	N-ACETYL-N-(2-HYDROXYETHYL)-N'-OLEOYLETHYLENEDIAMINE
CAS Reg.No.(or other ID)	101229-03-2
Regnum	177.2800

From www.fda.gov

2D Structure
CID	71587381
IUPAC Name	(Z)-N-[2-[acetyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
InChI	InChI=1S/C24H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)25-19-20-26(21-22-27)23(2)28/h10-11,27H,3-9,12-22H2,1-2H3,(H,25,29)/b11-10-
InChI Key	KBJXJWRZGPVXFX-KHPPLWFESA-N
Canonical SMILES	CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)C(=O)C
Molecular Formula	C24H46N2O3
Wikipedia	oleamidoethylacetamide ethanolate

From Pubchem

Property Name	Property Value
Molecular Weight	410.643
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	20
Complexity	424.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 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 C A A A C A D h g A Y C A A P A A g 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 C U B I A g Q A U A A A A l g C Y 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	69.6
Monoisotopic Mass	410.351
Exact Mass	410.351
XLogP3	None
XLogP3-AA	5.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7413
Human Intestinal Absorption	HIA+	0.9818
Caco-2 Permeability	Caco2-	0.5252
P-glycoprotein Substrate	Substrate	0.7767
P-glycoprotein Inhibitor	Non-inhibitor	0.5578
P-glycoprotein Inhibitor	Non-inhibitor	0.8193
Renal Organic Cation Transporter	Non-inhibitor	0.9227
Distribution
Subcellular localization	Lysosome	0.4830
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8421
CYP450 2D6 Substrate	Non-substrate	0.7676
CYP450 3A4 Substrate	Non-substrate	0.6572
CYP450 1A2 Inhibitor	Non-inhibitor	0.8802
CYP450 2C9 Inhibitor	Non-inhibitor	0.9029
CYP450 2D6 Inhibitor	Non-inhibitor	0.8833
CYP450 2C19 Inhibitor	Non-inhibitor	0.8987
CYP450 3A4 Inhibitor	Non-inhibitor	0.7591
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9782
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9607
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8920
AMES Toxicity	Non AMES toxic	0.9158
Carcinogens	Non-carcinogens	0.7224
Fish Toxicity	High FHMT	0.6221
Tetrahymena Pyriformis Toxicity	High TPT	0.8506
Honey Bee Toxicity	Low HBT	0.8047
Biodegradation	Not ready biodegradable	0.8907
Acute Oral Toxicity	IV	0.4721
Carcinogenicity (Three-class)	Non-required	0.6109

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8131	LogS
Caco-2 Permeability	0.9351	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7473	LD50, mol/kg
Fish Toxicity	2.0930	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2942	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 Acetamides 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 - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkanolamine - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - 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.