Hexanedioic acid, polymer with hexahydro-2H-azepin-2-one, bis(4-aminocyclohexylmethane and 1,6-hexanediamine (Nylon 6/66
General Information
| Mainterm | Hexanedioic acid, polymer with hexahydro-2H-azepin-2-one, bis(4-aminocyclohexylmethane and 1,6-hexanediamine (Nylon 6/66 |
| CAS Reg.No.(or other ID) | 25053-13-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168260 |
| IUPAC Name | 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;azepan-2-one;hexane-1,6-diamine;hexanedioic acid |
| InChI | InChI=1S/C13H26N2.C6H16N2.C6H11NO.C6H10O4/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;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/h10-13H,1-9,14-15H2;1-8H2;1-5H2,(H,7,8);1-4H2,(H,7,8)(H,9,10) |
| InChI Key | LYRSKWHPYTWGPJ-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(=O)NCC1.C1CC(CCC1CC2CCC(CC2)N)N.C(CCCN)CCN.C(CCC(=O)O)CC(=O)O |
| Molecular Formula | C31H63N5O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 585.875 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 12 |
| Complexity | 393.0 |
| 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 w Y A A A B Y A A A A A A A A A A H g A Q C A A A D S j 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 M A O A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 208.0 |
| Monoisotopic Mass | 585.483 |
| Exact Mass | 585.483 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8761 |
| Human Intestinal Absorption | HIA- | 0.6265 |
| Caco-2 Permeability | Caco2- | 0.7512 |
| P-glycoprotein Substrate | Substrate | 0.5695 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9535 |
| Non-inhibitor | 0.9695 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7731 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5955 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8329 |
| CYP450 2D6 Substrate | Non-substrate | 0.8319 |
| CYP450 3A4 Substrate | Non-substrate | 0.6207 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9177 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9507 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9256 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9579 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8955 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9890 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9901 |
| Non-inhibitor | 0.7003 | |
| AMES Toxicity | Non AMES toxic | 0.8592 |
| Carcinogens | Non-carcinogens | 0.9588 |
| Fish Toxicity | Low FHMT | 0.7014 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8941 |
| Honey Bee Toxicity | Low HBT | 0.8278 |
| Biodegradation | Not ready biodegradable | 0.6719 |
| Acute Oral Toxicity | III | 0.5864 |
| Carcinogenicity (Three-class) | Non-required | 0.6465 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5916 | LogS |
| Caco-2 Permeability | 0.1789 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8296 | LD50, mol/kg |
| Fish Toxicity | 2.2615 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2726 | pIGC50, ug/L |
From admetSAR