1,6-hexanediamine

From www.fda.gov

2D Structure
CID	6451671
IUPAC Name	12-aminododecanoic acid;azepan-2-one;hexane-1,6-diamine;hexanedioic acid
InChI	InChI=1S/C12H25NO2.C6H16N2.C6H11NO.C6H10O4/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15;7-5-3-1-2-4-6-8;8-6-4-2-1-3-5-7-6;7-5(8)3-1-2-4-6(9)10/h1-11,13H2,(H,14,15);1-8H2;1-5H2,(H,7,8);1-4H2,(H,7,8)(H,9,10)
InChI Key	KJPLPRQZQRCKKE-UHFFFAOYSA-N
Canonical SMILES	C1CCC(=O)NCC1.C(CCCCCC(=O)O)CCCCCN.C(CCCN)CCN.C(CCC(=O)O)CC(=O)O
Molecular Formula	C30H62N4O7

From Pubchem

Property Name	Property Value
Molecular Weight	590.847
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	21
Complexity	384.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 u 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 B Y 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 L A A g 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 A A B I A g A A E Q A A E F g C A 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	219.0
Monoisotopic Mass	590.462
Exact Mass	590.462
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	41
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	4

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9243
Human Intestinal Absorption	HIA-	0.6440
Caco-2 Permeability	Caco2-	0.7839
P-glycoprotein Substrate	Substrate	0.5348
P-glycoprotein Inhibitor	Non-inhibitor	0.9709
P-glycoprotein Inhibitor	Non-inhibitor	0.9912
Renal Organic Cation Transporter	Non-inhibitor	0.8389
Distribution
Subcellular localization	Mitochondria	0.6510
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8892
CYP450 2D6 Substrate	Non-substrate	0.8084
CYP450 3A4 Substrate	Non-substrate	0.6823
CYP450 1A2 Inhibitor	Non-inhibitor	0.9176
CYP450 2C9 Inhibitor	Non-inhibitor	0.9734
CYP450 2D6 Inhibitor	Non-inhibitor	0.9498
CYP450 2C19 Inhibitor	Non-inhibitor	0.9707
CYP450 3A4 Inhibitor	Non-inhibitor	0.9728
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	1.0000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9927
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9107
AMES Toxicity	Non AMES toxic	0.8763
Carcinogens	Non-carcinogens	0.9585
Fish Toxicity	Low FHMT	0.9621
Tetrahymena Pyriformis Toxicity	Low TPT	0.9642
Honey Bee Toxicity	Low HBT	0.7876
Biodegradation	Ready biodegradable	0.5768
Acute Oral Toxicity	III	0.5714
Carcinogenicity (Three-class)	Non-required	0.6530

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7739	LogS
Caco-2 Permeability	0.0204	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6535	LD50, mol/kg
Fish Toxicity	2.8043	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6610	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Lactams
Subclass	Caprolactams
Intermediate Tree Nodes	Not available
Direct Parent	Caprolactams
Alternative Parents	Secondary carboxylic acid amides Amino acids Carbonyl compounds Monoalkylamines Hydrocarbon derivatives Amino fatty acids Organic oxides Dicarboxylic acids and derivatives Medium-chain fatty acids Carboxylic acids Azacyclic compounds Azepanes
Molecular Framework	Not available
Substituents	Caprolactam - Medium-chain fatty acid - Amino fatty acid - Azepane - Fatty acyl - Fatty acid - Dicarboxylic acid or derivatives - Amino acid or derivatives - Amino acid - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Amine - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.