LAUROYL DIETHANOLAMIDE

From www.fda.gov

2D Structure
CID	8430
IUPAC Name	N,N-bis(2-hydroxyethyl)dodecanamide
InChI	InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3
InChI Key	AOMUHOFOVNGZAN-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCC(=O)N(CCO)CCO
Molecular Formula	C16H33NO3
Wikipedia	lauric diethanolamide

From Pubchem

Property Name	Property Value
Molecular Weight	287.444
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	14
Complexity	216.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 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 A C A A A C A D h g A Y C 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 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	60.8
Monoisotopic Mass	287.246
Exact Mass	287.246
XLogP3	None
XLogP3-AA	3.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.8663
Human Intestinal Absorption	HIA+	0.9890
Caco-2 Permeability	Caco2+	0.6273
P-glycoprotein Substrate	Substrate	0.5870
P-glycoprotein Inhibitor	Non-inhibitor	0.7715
P-glycoprotein Inhibitor	Non-inhibitor	0.8906
Renal Organic Cation Transporter	Non-inhibitor	0.8565
Distribution
Subcellular localization	Lysosome	0.5726
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7740
CYP450 2D6 Substrate	Non-substrate	0.7213
CYP450 3A4 Substrate	Non-substrate	0.6443
CYP450 1A2 Inhibitor	Non-inhibitor	0.6451
CYP450 2C9 Inhibitor	Non-inhibitor	0.8725
CYP450 2D6 Inhibitor	Non-inhibitor	0.8517
CYP450 2C19 Inhibitor	Non-inhibitor	0.8546
CYP450 3A4 Inhibitor	Non-inhibitor	0.8543
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9280
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9586
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8561
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.7361
Fish Toxicity	Low FHMT	0.8266
Tetrahymena Pyriformis Toxicity	Low TPT	0.8677
Honey Bee Toxicity	Low HBT	0.7718
Biodegradation	Ready biodegradable	0.7562
Acute Oral Toxicity	III	0.8553
Carcinogenicity (Three-class)	Non-required	0.6091

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2941	LogS
Caco-2 Permeability	0.9940	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6995	LD50, mol/kg
Fish Toxicity	2.7667	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7029	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.