N-STEAROYLSARCOSINE

From www.fda.gov

2D Structure
CID	67339
IUPAC Name	2-[methyl(octadecanoyl)amino]acetic acid
InChI	InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h3-19H2,1-2H3,(H,24,25)
InChI Key	RJYOKYDKKOFLBT-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)N(C)CC(=O)O
Molecular Formula	C21H41NO3
Wikipedia	stearoyl sarcosine

From Pubchem

Property Name	Property Value
Molecular Weight	355.563
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	18
Complexity	331.0
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 B g A Q C C A M A A g A I A A G Q G A A A A A A A A A A A A A G I A A A C A B I A g C 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	57.6
Monoisotopic Mass	355.309
Exact Mass	355.309
XLogP3	None
XLogP3-AA	7.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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+	0.9716
Human Intestinal Absorption	HIA+	0.9624
Caco-2 Permeability	Caco2+	0.6346
P-glycoprotein Substrate	Non-substrate	0.5548
P-glycoprotein Inhibitor	Non-inhibitor	0.8186
P-glycoprotein Inhibitor	Non-inhibitor	0.9309
Renal Organic Cation Transporter	Non-inhibitor	0.8906
Distribution
Subcellular localization	Mitochondria	0.6240
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8290
CYP450 2D6 Substrate	Non-substrate	0.7956
CYP450 3A4 Substrate	Non-substrate	0.5497
CYP450 1A2 Inhibitor	Non-inhibitor	0.8423
CYP450 2C9 Inhibitor	Non-inhibitor	0.9275
CYP450 2D6 Inhibitor	Non-inhibitor	0.9251
CYP450 2C19 Inhibitor	Non-inhibitor	0.8909
CYP450 3A4 Inhibitor	Non-inhibitor	0.9214
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9854
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9748
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9316
AMES Toxicity	Non AMES toxic	0.8963
Carcinogens	Non-carcinogens	0.7701
Fish Toxicity	Low FHMT	0.7256
Tetrahymena Pyriformis Toxicity	Low TPT	0.5721
Honey Bee Toxicity	Low HBT	0.7601
Biodegradation	Ready biodegradable	0.7753
Acute Oral Toxicity	III	0.6820
Carcinogenicity (Three-class)	Non-required	0.6661

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3059	LogS
Caco-2 Permeability	0.9340	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6563	LD50, mol/kg
Fish Toxicity	2.0976	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1731	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
Direct Parent	N-acyl-alpha amino acids
Alternative Parents	Organopnictogen compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives N-acyl amines Organic oxides Carbonyl compounds Organonitrogen compounds Tertiary carboxylic acid amides
Molecular Framework	Aliphatic acyclic compounds
Substituents	N-acyl-alpha-amino acid - N-acyl-amine - Tertiary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen 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-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.