3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo- (Predicted)
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Basic Info
| FADB-China ID | P0088 |
| Molecular Name | 3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo- |
| Basis for prediction | Moxifloxacin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.8528 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8328 |
| Similarity (based on MCS) | 0.9000 |
| 2D Structure | |
| SMILES | O=C(O)c1cn(C2CC2)c2c(F)c(N3CC4CCCNC4C3)c(F)cc2c1=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- | 0.9043 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2- | 0.7052 |
| P-glycoprotein Substrate | Substrate | 0.7621 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8669 |
| Non-inhibitor | 0.8761 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6772 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4553 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8565 |
| CYP450 2D6 Substrate | Non-substrate | 0.8379 |
| CYP450 3A4 Substrate | Non-substrate | 0.6964 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6539 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8836 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8501 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8592 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7687 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6295 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8313 |
| Non-inhibitor | 0.6923 | |
| AMES Toxicity | AMES toxic | 0.8383 |
| Carcinogens | Non-carcinogens | 0.8662 |
| Fish Toxicity | High FHMT | 0.9981 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8727 |
| Honey Bee Toxicity | Low HBT | 0.8638 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7020 |
| Carcinogenicity (Three-class) | Non-required | 0.6060 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.3102 | LogS |
| Caco-2 Permeability | 1.0192 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3137 | LD50, mol/kg |
| Fish Toxicity | 1.2014 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5361 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |