NYLON 66 SALT

From www.fda.gov

2D Structure
CID	197024
IUPAC Name	hexane-1,6-diamine;hexanedioic acid
InChI	InChI=1S/C6H16N2.C6H10O4/c7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-8H2;1-4H2,(H,7,8)(H,9,10)
InChI Key	UFFRSDWQMJYQNE-UHFFFAOYSA-N
Canonical SMILES	C(CCCN)CCN.C(CCC(=O)O)CC(=O)O
Molecular Formula	C12H26N2O4
Wikipedia	hexamethylenediamine adipate

From Pubchem

Property Name	Property Value
Molecular Weight	262.35
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Complexity	145.0
CACTVS Substructure Key Fingerprint	A A A D c e B z O 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 B g A Q A C A B A A g A I A A C Q C A A A A A A A A A A A A I E A A A A A A B I A g A A A Q A A E E A A A A A G Y S 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	127.0
Monoisotopic Mass	262.189
Exact Mass	262.189
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5541
Human Intestinal Absorption	HIA-	0.5809
Caco-2 Permeability	Caco2-	0.7503
P-glycoprotein Substrate	Non-substrate	0.5527
P-glycoprotein Inhibitor	Non-inhibitor	0.9745
P-glycoprotein Inhibitor	Non-inhibitor	0.9592
Renal Organic Cation Transporter	Non-inhibitor	0.8404
Distribution
Subcellular localization	Mitochondria	0.6515
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8969
CYP450 2D6 Substrate	Non-substrate	0.8303
CYP450 3A4 Substrate	Non-substrate	0.8110
CYP450 1A2 Inhibitor	Non-inhibitor	0.9078
CYP450 2C9 Inhibitor	Non-inhibitor	0.9605
CYP450 2D6 Inhibitor	Non-inhibitor	0.9719
CYP450 2C19 Inhibitor	Non-inhibitor	0.9667
CYP450 3A4 Inhibitor	Non-inhibitor	0.9151
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9941
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9093
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9151
AMES Toxicity	Non AMES toxic	0.9084
Carcinogens	Non-carcinogens	0.8258
Fish Toxicity	Low FHMT	0.5721
Tetrahymena Pyriformis Toxicity	Low TPT	0.6944
Honey Bee Toxicity	Low HBT	0.6951
Biodegradation	Ready biodegradable	0.8318
Acute Oral Toxicity	IV	0.5303
Carcinogenicity (Three-class)	Non-required	0.6855

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1127	LogS
Caco-2 Permeability	0.0321	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2468	LD50, mol/kg
Fish Toxicity	2.8520	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3811	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Carbonyl compounds Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Carboxylic acids Organic salts
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.