Balhimycin (Predicted)
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Basic Info
| FADB-China ID | P0074 |
| Molecular Name | Balhimycin |
| Basis for prediction | Vancomycin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.8860 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9355 |
| Similarity (based on MCS) | 0.0690 |
| 2D Structure | |
| SMILES | CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)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- | 0.9910 |
| Human Intestinal Absorption | HIA- | 0.7876 |
| Caco-2 Permeability | Caco2- | 0.7094 |
| P-glycoprotein Substrate | Substrate | 0.8562 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8781 |
| Non-inhibitor | 0.9636 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9503 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5110 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8535 |
| CYP450 2D6 Substrate | Non-substrate | 0.8323 |
| CYP450 3A4 Substrate | Substrate | 0.6686 |
| 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 | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7268 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9987 |
| Non-inhibitor | 0.8098 | |
| AMES Toxicity | Non AMES toxic | 0.5927 |
| Carcinogens | Non-carcinogens | 0.8826 |
| Fish Toxicity | High FHMT | 0.9099 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9932 |
| Honey Bee Toxicity | Low HBT | 0.7402 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6193 |
| Carcinogenicity (Three-class) | Non-required | 0.4997 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.4440 | LogS |
| Caco-2 Permeability | 0.0397 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5856 | LD50, mol/kg |
| Fish Toxicity | 1.2076 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6265 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | DrugBank |
| PubChem Link | URL Link |