Teicoplanin (Predicted)
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Basic Info
| FADB-China ID | P1836 |
| Molecular Name | Teicoplanin |
| Basis for prediction | Vancomycin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.5920 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8987 |
| Similarity (based on MCS) | 0.0544 |
| 2D Structure | |
| SMILES | CCCCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O |
| 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- | 0.9796 |
| Human Intestinal Absorption | HIA- | 0.6293 |
| Caco-2 Permeability | Caco2- | 0.7043 |
| P-glycoprotein Substrate | Substrate | 0.8892 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9224 |
| Non-inhibitor | 0.9735 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9339 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4292 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8917 |
| CYP450 2D6 Substrate | Non-substrate | 0.8114 |
| CYP450 3A4 Substrate | Substrate | 0.5600 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7871 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8766 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8271 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7223 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6907 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7358 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9742 |
| Inhibitor | 0.6118 | |
| AMES Toxicity | Non AMES toxic | 0.6219 |
| Carcinogens | Non-carcinogens | 0.8946 |
| Fish Toxicity | High FHMT | 0.9758 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9986 |
| Honey Bee Toxicity | Low HBT | 0.8078 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6423 |
| Carcinogenicity (Three-class) | Non-required | 0.5462 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.7525 | LogS |
| Caco-2 Permeability | -0.0866 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.8047 | LD50, mol/kg |
| Fish Toxicity | 1.2310 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6813 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |