POLY(2,4-DICHLORO-6-MORPHOLINO-S-TRIAZINE-CO-1,6-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYLAMINO)HEXANE)
General Information
| Mainterm | POLY(2,4-DICHLORO-6-MORPHOLINO-S-TRIAZINE-CO-1,6-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYLAMINO)HEXANE) |
| CAS Reg.No.(or other ID) | 82451-48-7 |
| Regnum |
178.2010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 157869 |
| IUPAC Name | N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine;4-(4,6-dichloro-1,3,5-triazin-2-yl)morpholine |
| InChI | InChI=1S/C24H50N4.C7H8Cl2N4O/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;8-5-10-6(9)12-7(11-5)13-1-3-14-4-2-13/h19-20,25-28H,9-18H2,1-8H3;1-4H2 |
| InChI Key | JSOQEHPVNDFMMV-UHFFFAOYSA-N |
| Canonical SMILES | CC1(CC(CC(N1)(C)C)NCCCCCCNC2CC(NC(C2)(C)C)(C)C)C.C1COCCN1C2=NC(=NC(=N2)Cl)Cl |
| Molecular Formula | C31H58Cl2N8O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 629.76 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 10 |
| Complexity | 586.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 7 4 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 F g A A A A A A A B g A A A H g I Q A A A A D K j h g A Y D E A f I F 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 C C A I A y A A H A A A I E A K Q A A E Q g E A M 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 | 99.3 |
| Monoisotopic Mass | 628.411 |
| Exact Mass | 628.411 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5377 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2- | 0.5774 |
| P-glycoprotein Substrate | Substrate | 0.7852 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6804 |
| Inhibitor | 0.8159 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6719 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7296 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8157 |
| CYP450 2D6 Substrate | Non-substrate | 0.7738 |
| CYP450 3A4 Substrate | Substrate | 0.6325 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5689 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7943 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6860 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7179 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5882 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6559 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5590 |
| Inhibitor | 0.7609 | |
| AMES Toxicity | Non AMES toxic | 0.6444 |
| Carcinogens | Non-carcinogens | 0.8260 |
| Fish Toxicity | High FHMT | 0.8801 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9848 |
| Honey Bee Toxicity | Low HBT | 0.8593 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6176 |
| Carcinogenicity (Three-class) | Non-required | 0.4918 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7207 | LogS |
| Caco-2 Permeability | 0.8079 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5527 | LD50, mol/kg |
| Fish Toxicity | 1.5029 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4181 | pIGC50, ug/L |
From admetSAR