NYLON 66/610/6 TERPOLYMER
General Information
| Mainterm | NYLON 66/610/6 TERPOLYMER |
| CAS Reg.No.(or other ID) | 25191-90-6 |
| Regnum |
178.2010 177.2480 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168320 |
| IUPAC Name | azepan-2-one;decanedioic acid;hexane-1,6-diamine;hexanedioic acid |
| InChI | InChI=1S/C10H18O4.C6H16N2.C6H11NO.C6H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;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/h1-8H2,(H,11,12)(H,13,14);1-8H2;1-5H2,(H,7,8);1-4H2,(H,7,8)(H,9,10) |
| InChI Key | NLPCPTSHXAEHSZ-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(=O)NCC1.C(CCCCC(=O)O)CCCC(=O)O.C(CCCN)CCN.C(CCC(=O)O)CC(=O)O |
| Molecular Formula | C28H55N3O9 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 577.76 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 19 |
| Complexity | 393.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 7 P 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 | 230.0 |
| Monoisotopic Mass | 577.394 |
| Exact Mass | 577.394 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| 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+ | 0.9243 |
| 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 |
| 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 |
| 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