Telavancin (Predicted)
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Basic Info
| FADB-China ID | P1835 |
| Molecular Name | Telavancin |
| Basis for prediction | Vancomycin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.8375 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9583 |
| Similarity (based on MCS) | 0.8347 |
| 2D Structure | |
| SMILES | CCCCCCCCCCNCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(cc(O)c(CNCP(=O)(O)O)c4O)C(C(=O)O)NC3=O)OC(CO)C(O)C2O)OC(C)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- | 0.9691 |
| Human Intestinal Absorption | HIA- | 0.9186 |
| Caco-2 Permeability | Caco2- | 0.6403 |
| P-glycoprotein Substrate | Substrate | 0.9318 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6459 |
| Non-inhibitor | 0.9898 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9460 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4270 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8770 |
| CYP450 2D6 Substrate | Non-substrate | 0.8047 |
| CYP450 3A4 Substrate | Substrate | 0.6650 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7471 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7401 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8259 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6898 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5291 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8482 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9196 |
| Inhibitor | 0.6147 | |
| AMES Toxicity | Non AMES toxic | 0.5605 |
| Carcinogens | Non-carcinogens | 0.8098 |
| Fish Toxicity | High FHMT | 0.9900 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9938 |
| Honey Bee Toxicity | Low HBT | 0.6700 |
| Biodegradation | Not ready biodegradable | 0.9966 |
| Acute Oral Toxicity | III | 0.5739 |
| Carcinogenicity (Three-class) | Non-required | 0.5488 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5551 | LogS |
| Caco-2 Permeability | -0.0635 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7064 | LD50, mol/kg |
| Fish Toxicity | 1.3072 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5812 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | National Health Commission of the People's Republic of China |
| PubChem Link | URL Link |