POLY(CYANURIC CHLORIDE-CO-TERT-OCTYLAMINE-CO-1,6-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYLAMINO)HEXANE)
General Information
| Mainterm | POLY(CYANURIC CHLORIDE-CO-TERT-OCTYLAMINE-CO-1,6-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYLAMINO)HEXANE) |
| CAS Reg.No.(or other ID) | 70624-18-9 |
| Regnum |
178.2010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 93418 |
| IUPAC Name | N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine;2,4,6-trichloro-1,3,5-triazine;2,4,4-trimethylpentan-2-amine |
| InChI | InChI=1S/C24H50N4.C8H19N.C3Cl3N3/c1-21(2)15-19(16-22(3,4)27-21)25-13-11-9-10-12-14-26-20-17-23(5,6)28-24(7,8)18-20;1-7(2,3)6-8(4,5)9;4-1-7-2(5)9-3(6)8-1/h19-20,25-28H,9-18H2,1-8H3;6,9H2,1-5H3; |
| InChI Key | ORECYURYFJYPKY-UHFFFAOYSA-N |
| Canonical SMILES | CC1(CC(CC(N1)(C)C)NCCCCCCNC2CC(NC(C2)(C)C)(C)C)C.CC(C)(C)CC(C)(C)N.C1(=NC(=NC(=N1)Cl)Cl)Cl |
| Molecular Formula | C35H69Cl3N8 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 708.343 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 11 |
| Complexity | 562.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / w A A G A A A A A A A A A A A A A A A A A A A A A A A s W L A A A A A A A A A B g A A A H A I Q A A A A D q j B A A Q D E A b I E A A g A A A A J A A A A A k A A I A B A I A I A A C A C A I A w A A E A A A I E A C A A A E Q g E A N 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 | 113.0 |
| Monoisotopic Mass | 706.471 |
| Exact Mass | 706.471 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7409 |
| Human Intestinal Absorption | HIA+ | 0.9594 |
| Caco-2 Permeability | Caco2- | 0.5987 |
| P-glycoprotein Substrate | Substrate | 0.7359 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6332 |
| Inhibitor | 0.6840 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5232 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8225 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8458 |
| CYP450 2D6 Substrate | Non-substrate | 0.7384 |
| CYP450 3A4 Substrate | Substrate | 0.5202 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6161 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8247 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5484 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7202 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7304 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8603 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8653 |
| Inhibitor | 0.7654 | |
| AMES Toxicity | Non AMES toxic | 0.6859 |
| Carcinogens | Non-carcinogens | 0.9057 |
| Fish Toxicity | High FHMT | 0.8262 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9957 |
| Honey Bee Toxicity | Low HBT | 0.8213 |
| Biodegradation | Not ready biodegradable | 0.9972 |
| Acute Oral Toxicity | III | 0.6038 |
| Carcinogenicity (Three-class) | Non-required | 0.4730 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6212 | LogS |
| Caco-2 Permeability | 0.5105 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6864 | LD50, mol/kg |
| Fish Toxicity | 1.6705 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6242 | pIGC50, ug/L |
From admetSAR