Iridium(1+), hexakis[?-(acetato-?O:?O')]triaqua-?3-oxotri-, acetate (1:1) (Predicted)
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Basic Info
| FADB-China ID | P1132 |
| Molecular Name | Iridium(1+), hexakis[?-(acetato-?O:?O')]triaqua-?3-oxotri-, acetate (1:1) |
| Basis for prediction | Acetic acid |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.2162 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 1.0000 |
| Similarity (based on MCS) | 0.1081 |
| 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.O.O.O.O.O.[Ir].[Ir].[Ir] |
| 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+ | 0.8688 |
| Human Intestinal Absorption | HIA- | 0.7394 |
| Caco-2 Permeability | Caco2- | 0.6324 |
| P-glycoprotein Substrate | Non-substrate | 0.7823 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9869 |
| Non-inhibitor | 0.9595 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9693 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7605 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8161 |
| CYP450 2D6 Substrate | Non-substrate | 0.9030 |
| CYP450 3A4 Substrate | Non-substrate | 0.7205 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9652 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9272 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9409 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9728 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9551 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9921 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9859 |
| Non-inhibitor | 0.9814 | |
| AMES Toxicity | Non AMES toxic | 0.9098 |
| Carcinogens | Carcinogens | 0.5684 |
| Fish Toxicity | High FHMT | 0.6256 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9733 |
| Honey Bee Toxicity | High HBT | 0.6885 |
| Biodegradation | Ready biodegradable | 0.8220 |
| Acute Oral Toxicity | III | 0.7301 |
| Carcinogenicity (Three-class) | Non-required | 0.7796 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.4612 | LogS |
| Caco-2 Permeability | 0.4655 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9401 | LD50, mol/kg |
| Fish Toxicity | 2.1910 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6927 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | HPV EPA Chemicals |
| PubChem Link | URL Link |