STEAROYL MONOETHANOLAMIDE STEARATE

Mainterm	STEAROYL MONOETHANOLAMIDE STEARATE
CAS Reg.No.(or other ID)	14351-40-7
Regnum	177.1200

From www.fda.gov

2D Structure
CID	84377
IUPAC Name	2-(octadecanoylamino)ethyl octadecanoate
InChI	InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,40)
InChI Key	ZAYHEMRDHPVMSC-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCCCCCCCCCCCCCCCC
Molecular Formula	C38H75NO3
Wikipedia	stearic monoethanolamide stearate

From Pubchem

Property Name	Property Value
Molecular Weight	594.022
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	36
Complexity	551.0
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 h g A Y C C A L A B A A I A A G Q G A A A A A A A A A A A A I E I A A A C A B I A g A A H A A A E F g C Q A A G Y y K 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	55.4
Monoisotopic Mass	593.575
Exact Mass	593.575
XLogP3	None
XLogP3-AA	16.3
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+	0.9817
Human Intestinal Absorption	HIA+	0.9903
Caco-2 Permeability	Caco2+	0.5400
P-glycoprotein Substrate	Non-substrate	0.5278
P-glycoprotein Inhibitor	Non-inhibitor	0.5526
P-glycoprotein Inhibitor	Non-inhibitor	0.8868
Renal Organic Cation Transporter	Non-inhibitor	0.8883
Distribution
Subcellular localization	Mitochondria	0.6817
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8544
CYP450 2D6 Substrate	Non-substrate	0.7872
CYP450 3A4 Substrate	Non-substrate	0.6208
CYP450 1A2 Inhibitor	Non-inhibitor	0.6079
CYP450 2C9 Inhibitor	Non-inhibitor	0.9046
CYP450 2D6 Inhibitor	Non-inhibitor	0.9017
CYP450 2C19 Inhibitor	Non-inhibitor	0.7836
CYP450 3A4 Inhibitor	Non-inhibitor	0.8862
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6619
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9786
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8514
AMES Toxicity	Non AMES toxic	0.8901
Carcinogens	Non-carcinogens	0.8069
Fish Toxicity	High FHMT	0.6214
Tetrahymena Pyriformis Toxicity	High TPT	0.8769
Honey Bee Toxicity	Low HBT	0.6627
Biodegradation	Ready biodegradable	0.8119
Acute Oral Toxicity	III	0.6500
Carcinogenicity (Three-class)	Non-required	0.6663

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4236	LogS
Caco-2 Permeability	1.0528	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8169	LD50, mol/kg
Fish Toxicity	1.4956	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2469	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Organopnictogen compounds Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives N-acyl amines Organic oxides Secondary carboxylic acid amides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Fatty amide - N-acyl-amine - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.