Dalbavancin (Predicted)
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Basic Info
| FADB-China ID | P1832 |
| Molecular Name | Dalbavancin |
| Basis for prediction | Vancomycin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6152 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8930 |
| Similarity (based on MCS) | 0.0559 |
| 2D Structure | |
| SMILES | CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(OC2OC(CO)C(O)C(O)C2O)cc(O)cc1C(C(=O)NCCCN(C)C)NC3=O |
| 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- | 0.9949 |
| Human Intestinal Absorption | HIA- | 0.8291 |
| Caco-2 Permeability | Caco2- | 0.6459 |
| P-glycoprotein Substrate | Substrate | 0.9269 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6135 |
| Non-inhibitor | 0.5660 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8977 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5051 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8413 |
| CYP450 2D6 Substrate | Non-substrate | 0.8420 |
| CYP450 3A4 Substrate | Substrate | 0.6971 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9024 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7822 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7940 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8182 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7690 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8728 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9445 |
| Inhibitor | 0.7467 | |
| AMES Toxicity | Non AMES toxic | 0.6111 |
| Carcinogens | Non-carcinogens | 0.8555 |
| Fish Toxicity | High FHMT | 0.9915 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9931 |
| Honey Bee Toxicity | Low HBT | 0.8128 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6223 |
| Carcinogenicity (Three-class) | Non-required | 0.5728 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2972 | LogS |
| Caco-2 Permeability | 0.3242 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7256 | LD50, mol/kg |
| Fish Toxicity | 1.2950 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6004 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | DrugBank, National Health Commission of the People's Republic of China |
| PubChem Link | URL Link |