N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylacetamide (Predicted)
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Basic Info
| FADB-China ID | P2162 |
| Molecular Name | N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylacetamide |
| Basis for prediction | Benzyl penicillin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.7564 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8635 |
| Similarity (based on MCS) | 0.9583 |
| 2D Structure | |
| SMILES | CC1(C)C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2[SH]1O |
| 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- | 0.9885 |
| Human Intestinal Absorption | HIA- | 0.9898 |
| Caco-2 Permeability | Caco2- | 0.7254 |
| P-glycoprotein Substrate | Substrate | 0.5879 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9106 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9597 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5382 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7773 |
| CYP450 2D6 Substrate | Non-substrate | 0.8171 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7736 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8898 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7797 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8132 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9668 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9983 |
| Non-inhibitor | 0.8520 | |
| AMES Toxicity | Non AMES toxic | 0.7465 |
| Carcinogens | Carcinogens | 0.5485 |
| Fish Toxicity | High FHMT | 0.9597 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9188 |
| Honey Bee Toxicity | Low HBT | 0.7004 |
| Biodegradation | Not ready biodegradable | 0.8801 |
| Acute Oral Toxicity | III | 0.5164 |
| Carcinogenicity (Three-class) | Non-required | 0.6585 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.9328 | LogS |
| Caco-2 Permeability | -0.4081 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3082 | LD50, mol/kg |
| Fish Toxicity | 1.6048 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3151 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | DrugBank |
| PubChem Link | URL Link |