(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (Predicted)
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Basic Info
| FADB-China ID | P2232 |
| Molecular Name | (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Basis for prediction | Ceftiofur |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.7469 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8650 |
| Similarity (based on MCS) | 0.6512 |
| 2D Structure | |
| SMILES | CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1 |
| 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- | 0.9881 |
| Human Intestinal Absorption | HIA- | 0.8407 |
| Caco-2 Permeability | Caco2- | 0.7606 |
| P-glycoprotein Substrate | Substrate | 0.7750 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8698 |
| Non-inhibitor | 0.6183 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8622 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4526 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8483 |
| CYP450 2D6 Substrate | Non-substrate | 0.8167 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7779 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7738 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8874 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7389 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5889 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8106 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9930 |
| Non-inhibitor | 0.8736 | |
| AMES Toxicity | Non AMES toxic | 0.7815 |
| Carcinogens | Non-carcinogens | 0.8418 |
| Fish Toxicity | High FHMT | 0.9551 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9431 |
| Honey Bee Toxicity | Low HBT | 0.6483 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.4449 |
| Carcinogenicity (Three-class) | Non-required | 0.5054 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.8860 | LogS |
| Caco-2 Permeability | -0.4273 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0642 | LD50, mol/kg |
| Fish Toxicity | 1.3017 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5655 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |