Uranium (Predicted)
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Basic Info
| FADB-China ID | P0594 |
| Molecular Name | Uranium |
| Basis for prediction | Sulphur |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.0000 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 1.0000 |
| Similarity (based on MCS) | None |
| 2D Structure | |
| SMILES | [U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U].[U] |
| 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+ | 0.9733 |
| Human Intestinal Absorption | HIA+ | 0.9838 |
| Caco-2 Permeability | Caco2+ | 0.7354 |
| P-glycoprotein Substrate | Non-substrate | 0.8810 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9787 |
| Non-inhibitor | 0.9858 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9108 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5856 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8466 |
| CYP450 2D6 Substrate | Non-substrate | 0.8259 |
| CYP450 3A4 Substrate | Non-substrate | 0.8158 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8809 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9553 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9880 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8820 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9547 |
| Non-inhibitor | 0.9746 | |
| AMES Toxicity | Non AMES toxic | 0.9633 |
| Carcinogens | Carcinogens | 0.6640 |
| Fish Toxicity | Low FHMT | 0.6181 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6631 |
| Honey Bee Toxicity | High HBT | 0.8314 |
| Biodegradation | Ready biodegradable | 0.7326 |
| Acute Oral Toxicity | III | 0.5846 |
| Carcinogenicity (Three-class) | Warning | 0.4769 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.0958 | LogS |
| Caco-2 Permeability | 1.6017 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0135 | LD50, mol/kg |
| Fish Toxicity | 1.5413 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7156 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD, T3DB |
| PubChem Link | URL Link |