NYLON

From www.fda.gov

2D Structure
CID	71311215
IUPAC Name	6-amino-N-[6-oxo-6-(6-oxohexylamino)hexyl]hexanamide
InChI	InChI=1S/C18H35N3O3/c19-13-7-3-5-11-17(23)21-15-9-4-6-12-18(24)20-14-8-1-2-10-16-22/h16H,1-15,19H2,(H,20,24)(H,21,23)
InChI Key	HKJOYARIOKGODS-UHFFFAOYSA-N
Canonical SMILES	C(CCC=O)CCNC(=O)CCCCCNC(=O)CCCCCN
Molecular Formula	C18H35N3O3
Wikipedia	6-amino-N-[6-keto-6-(6-ketohexylamino)hexyl]hexanamide

From Pubchem

Property Name	Property Value
Molecular Weight	341.496
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	17
Complexity	336.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 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 A A A L A A A A I A A k Q k A A A A A A A A A A A A I E I A A A A A B I A g A A E A A A A F g C A A A E 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 A A = =
Topological Polar Surface Area	101.0
Monoisotopic Mass	341.268
Exact Mass	341.268
XLogP3	None
XLogP3-AA	0.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.9794
Human Intestinal Absorption	HIA+	0.9276
Caco-2 Permeability	Caco2-	0.6998
P-glycoprotein Substrate	Non-substrate	0.6210
P-glycoprotein Inhibitor	Non-inhibitor	0.8136
P-glycoprotein Inhibitor	Non-inhibitor	0.9371
Renal Organic Cation Transporter	Non-inhibitor	0.8284
Distribution
Subcellular localization	Mitochondria	0.6367
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9018
CYP450 2D6 Substrate	Non-substrate	0.7508
CYP450 3A4 Substrate	Non-substrate	0.7635
CYP450 1A2 Inhibitor	Non-inhibitor	0.8715
CYP450 2C9 Inhibitor	Non-inhibitor	0.9471
CYP450 2D6 Inhibitor	Non-inhibitor	0.9634
CYP450 2C19 Inhibitor	Non-inhibitor	0.9403
CYP450 3A4 Inhibitor	Non-inhibitor	0.8954
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9689
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9714
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8949
AMES Toxicity	Non AMES toxic	0.7575
Carcinogens	Non-carcinogens	0.7935
Fish Toxicity	Low FHMT	0.9548
Tetrahymena Pyriformis Toxicity	Low TPT	0.8076
Honey Bee Toxicity	Low HBT	0.7836
Biodegradation	Ready biodegradable	0.6541
Acute Oral Toxicity	III	0.6824
Carcinogenicity (Three-class)	Non-required	0.6721

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6356	LogS
Caco-2 Permeability	0.5424	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7268	LD50, mol/kg
Fish Toxicity	2.6963	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6078	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	Secondary carboxylic acid amides Alpha-hydrogen aldehydes Monoalkylamines Hydrocarbon derivatives Organic oxides Amino acids and derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	N-acyl-amine - Alpha-hydrogen aldehyde - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Carbonyl group - Aldehyde - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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.