4-Epitetracyclin (Predicted)
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | P2155 |
| Molecular Name | 4-Epitetracyclin |
| Basis for prediction | Minocycline |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6860 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9037 |
| Similarity (based on MCS) | 0.1277 |
| 2D Structure | |
| SMILES | CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12 |
| 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- | 0.9841 |
| Human Intestinal Absorption | HIA+ | 0.8006 |
| Caco-2 Permeability | Caco2+ | 0.7439 |
| P-glycoprotein Substrate | Substrate | 0.7910 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8025 |
| Non-inhibitor | 0.7562 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9437 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5756 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7897 |
| CYP450 2D6 Substrate | Non-substrate | 0.9117 |
| CYP450 3A4 Substrate | Substrate | 0.6758 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9089 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8686 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7810 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9968 |
| Non-inhibitor | 0.7201 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9314 |
| Fish Toxicity | High FHMT | 0.9797 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9581 |
| Honey Bee Toxicity | Low HBT | 0.6059 |
| Biodegradation | Not ready biodegradable | 0.9906 |
| Acute Oral Toxicity | III | 0.7834 |
| Carcinogenicity (Three-class) | Non-required | 0.7140 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0575 | LogS |
| Caco-2 Permeability | 0.7655 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7095 | LD50, mol/kg |
| Fish Toxicity | 0.7788 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5805 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | , CAC Veterinary Drug, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
| PubChem Link | URL Link |