Taleranol (Predicted)
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Basic Info
| FADB-China ID | P2239 |
| Molecular Name | Taleranol |
| Basis for prediction | Zearalanone |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.7805 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9515 |
| Similarity (based on MCS) | 0.9167 |
| 2D Structure | |
| SMILES | CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 |
| 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+ | 0.5707 |
| Human Intestinal Absorption | HIA+ | 0.9545 |
| Caco-2 Permeability | Caco2+ | 0.6273 |
| P-glycoprotein Substrate | Substrate | 0.7397 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9899 |
| Non-inhibitor | 0.9783 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9094 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6668 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7324 |
| CYP450 2D6 Substrate | Non-substrate | 0.8123 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7088 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8967 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9136 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7774 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6622 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9482 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9247 |
| Non-inhibitor | 0.8175 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9584 |
| Fish Toxicity | High FHMT | 0.9169 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9887 |
| Honey Bee Toxicity | High HBT | 0.6724 |
| Biodegradation | Ready biodegradable | 0.6900 |
| Acute Oral Toxicity | III | 0.5274 |
| Carcinogenicity (Three-class) | Non-required | 0.6882 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7888 | LogS |
| Caco-2 Permeability | 0.6767 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9841 | LD50, mol/kg |
| Fish Toxicity | 1.3346 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7286 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | OpenFoodTox, ToxCast & Tox21 Chemicals, National Health Commission of the People's Republic of China, ToxinDB, CAC Veterinary Drug, T3DB |
| PubChem Link | URL Link |