N-(2-Hydroxyethyloctadecanamide

Mainterm	N-(2-Hydroxyethyloctadecanamide
CAS Reg.No.(or other ID)	111-57-9
Regnum

From www.fda.gov

2D Structure
CID	27902
IUPAC Name	N-(2-hydroxyethyl)octadecanamide
InChI	InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)
InChI Key	OTGQIQQTPXJQRG-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)NCCO
Molecular Formula	C20H41NO2
Wikipedia	stearic monoethanolamide

From Pubchem

Property Name	Property Value
Molecular Weight	327.553
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Complexity	244.0
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 Q C A A A C A D h g A Y C A A L A A g 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 C E B I A g A A E A A A A F 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	49.3
Monoisotopic Mass	327.314
Exact Mass	327.314
XLogP3	None
XLogP3-AA	7.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.8940
Human Intestinal Absorption	HIA+	0.9866
Caco-2 Permeability	Caco2+	0.5332
P-glycoprotein Substrate	Substrate	0.5621
P-glycoprotein Inhibitor	Non-inhibitor	0.8825
P-glycoprotein Inhibitor	Non-inhibitor	0.9227
Renal Organic Cation Transporter	Non-inhibitor	0.9006
Distribution
Subcellular localization	Lysosome	0.5509
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8123
CYP450 2D6 Substrate	Non-substrate	0.6904
CYP450 3A4 Substrate	Non-substrate	0.6902
CYP450 1A2 Inhibitor	Inhibitor	0.9106
CYP450 2C9 Inhibitor	Non-inhibitor	0.9071
CYP450 2D6 Inhibitor	Non-inhibitor	0.9231
CYP450 2C19 Inhibitor	Non-inhibitor	0.9025
CYP450 3A4 Inhibitor	Non-inhibitor	0.8880
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9362
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9614
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8426
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8324
Fish Toxicity	Low FHMT	0.5856
Tetrahymena Pyriformis Toxicity	High TPT	0.7104
Honey Bee Toxicity	Low HBT	0.7466
Biodegradation	Ready biodegradable	0.8203
Acute Oral Toxicity	III	0.7353
Carcinogenicity (Three-class)	Non-required	0.6122

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9486	LogS
Caco-2 Permeability	0.9234	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5128	LD50, mol/kg
Fish Toxicity	2.2704	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6121	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Alkanolamines - 1,2-aminoalcohols
Direct Parent	N-acylethanolamines
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Primary alcohols Hydrocarbon derivatives N-acyl amines Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	N-acylethanolamine - Fatty amide - N-acyl-amine - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alcohol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as n-acylethanolamines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.