Ruthenium(1+), hexakis[.mu.-(acetato-.kappa.O:.kappa.O')]-.mu.3-oxotri-, acetate (Predicted)
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Basic Info
| FADB-China ID | P1126 |
| Molecular Name | Ruthenium(1+), hexakis[.mu.-(acetato-.kappa.O:.kappa.O')]-.mu.3-oxotri-, acetate |
| Basis for prediction | Acetic acid |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.2319 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 1.0000 |
| Similarity (based on MCS) | 0.1250 |
| 2D Structure | |
| SMILES | CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.[Ru].[Ru].[Ru] |
| CFM-ID 3.0 (Copy SMILES to the website's input box) | URL Link |
| Update Date | Jul 30, 2019 14:16 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8731 |
| Human Intestinal Absorption | HIA+ | 0.8044 |
| Caco-2 Permeability | Caco2- | 0.6409 |
| P-glycoprotein Substrate | Non-substrate | 0.7788 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9777 |
| Non-inhibitor | 0.9599 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9669 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7750 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8161 |
| CYP450 2D6 Substrate | Non-substrate | 0.9125 |
| CYP450 3A4 Substrate | Non-substrate | 0.7261 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9757 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9396 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9518 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9810 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9508 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9908 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9882 |
| Non-inhibitor | 0.9811 | |
| AMES Toxicity | Non AMES toxic | 0.9185 |
| Carcinogens | Carcinogens | 0.5922 |
| Fish Toxicity | High FHMT | 0.6103 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9607 |
| Honey Bee Toxicity | High HBT | 0.7177 |
| Biodegradation | Ready biodegradable | 0.5582 |
| Acute Oral Toxicity | III | 0.7359 |
| Carcinogenicity (Three-class) | Non-required | 0.7874 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.3146 | LogS |
| Caco-2 Permeability | 0.4851 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8410 | LD50, mol/kg |
| Fish Toxicity | 2.2563 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5770 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | HPV EPA Chemicals |
| PubChem Link | URL Link |