Lauramide arginine ethyl ester

Mainterm	Lauramide arginine ethyl ester
CAS Reg.No.(or other ID)	60372-77-2
Regnum

From www.fda.gov

2D Structure
CID	25229630
IUPAC Name	ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;hydrochloride
InChI	InChI=1S/C20H40N4O3.ClH/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1H/t17-;/m0./s1
InChI Key	CUBZMGWLVMQKNE-LMOVPXPDSA-N
Canonical SMILES	CCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)OCC.Cl
Molecular Formula	C20H41ClN4O3
Wikipedia	ethyl lauroyl arginate hydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	421.023
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	18
Complexity	423.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 s A A E 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 C j h g A Y D C A L A B A A o A A G Q P A A A A A E A A A A A A I G I A A A C A B I A g C A H A A A E F g C Q A A G Y m Y 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	120.0
Monoisotopic Mass	420.287
Exact Mass	420.287
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8971
Human Intestinal Absorption	HIA+	0.9836
Caco-2 Permeability	Caco2-	0.6403
P-glycoprotein Substrate	Substrate	0.6542
P-glycoprotein Inhibitor	Non-inhibitor	0.7414
P-glycoprotein Inhibitor	Non-inhibitor	0.8046
Renal Organic Cation Transporter	Non-inhibitor	0.8067
Distribution
Subcellular localization	Mitochondria	0.7475
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8269
CYP450 2D6 Substrate	Non-substrate	0.7968
CYP450 3A4 Substrate	Non-substrate	0.6263
CYP450 1A2 Inhibitor	Non-inhibitor	0.6199
CYP450 2C9 Inhibitor	Non-inhibitor	0.7779
CYP450 2D6 Inhibitor	Non-inhibitor	0.8126
CYP450 2C19 Inhibitor	Non-inhibitor	0.6438
CYP450 3A4 Inhibitor	Non-inhibitor	0.7779
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8256
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9859
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8704
AMES Toxicity	Non AMES toxic	0.6019
Carcinogens	Non-carcinogens	0.7782
Fish Toxicity	High FHMT	0.5963
Tetrahymena Pyriformis Toxicity	High TPT	0.9885
Honey Bee Toxicity	Low HBT	0.7838
Biodegradation	Not ready biodegradable	0.7542
Acute Oral Toxicity	III	0.6537
Carcinogenicity (Three-class)	Non-required	0.5919

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1150	LogS
Caco-2 Permeability	0.2022	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5019	LD50, mol/kg
Fish Toxicity	1.5005	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1745	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
Direct Parent	N-acyl-alpha amino acids and derivatives
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Carboxylic acid esters Hydrochlorides Organic oxides Alpha amino acid esters Guanidines Hydrocarbon derivatives N-acyl amines Fatty acid esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboximidamides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Fatty acid ester - Fatty amide - Fatty acyl - N-acyl-amine - Carboxamide group - Carboxylic acid ester - Guanidine - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.