Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28%5BO-%5D%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29F.%5BK%2B%5D&width=600&height=600 "O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]")
| MolWeight | 299.11 |
| TPSA | 60.16 |
| logP | 1.7 |
| QED | 0.81 |
| SAscore | 2.95 |
| Similarity | 0.76 |
![O=S(=O)([O-])C(F)(F)C(O)=NC(F)(C(F)(F)F)C(F)(F)F](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28%5BO-%5D%29C%28F%29%28F%29C%28O%29%3DNC%28F%29%28C%28F%29%28F%29F%29C%28F%29%28F%29F&width=400&height=250)
| MolWeight | 342.11 |
| TPSA | 89.79 |
| logP | 1.87 |
| QED | 0.28 |
| SAscore | 3.98 |
| Similarity | 0.55 |
![CC(F)(C(F)(F)c1ccccc1)C(F)(F)C(F)(F)S(=O)(=O)[O-]](/api/molecule.svg?smiles=CC%28F%29%28C%28F%29%28F%29c1ccccc1%29C%28F%29%28F%29C%28F%29%28F%29S%28%3DO%29%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 353.24 |
| TPSA | 57.2 |
| logP | 3.28 |
| QED | 0.6 |
| SAscore | 3.54 |
| Similarity | 0.46 |
![O=S(=O)([O-])C(F)(F)C(CO)(NC1CC1)C(F)(F)F](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28%5BO-%5D%29C%28F%29%28F%29C%28CO%29%28NC1CC1%29C%28F%29%28F%29F&width=400&height=250)
| MolWeight | 298.21 |
| TPSA | 89.46 |
| logP | 0.17 |
| QED | 0.56 |
| SAscore | 4.05 |
| Similarity | 0.4 |
| MolWeight | 342.21 |
| TPSA | 34.14 |
| logP | 3.57 |
| QED | 0.79 |
| SAscore | 2.88 |
| Similarity | 0.35 |
| MolWeight | 342.19 |
| TPSA | 69.03 |
| logP | 1.45 |
| QED | 0.78 |
| SAscore | 3.33 |
| Similarity | 0.33 |
| MolWeight | 368.23 |
| TPSA | 71.44 |
| logP | 3.18 |
| QED | 0.81 |
| SAscore | 2.61 |
| Similarity | 0.31 |
| MolWeight | 312.18 |
| TPSA | 41.57 |
| logP | 1.86 |
| QED | 0.81 |
| SAscore | 2.63 |
| Similarity | 0.3 |
![O=S(=O)([O-])C(F)(F)CCCn1nc(O)c(C(F)(F)F)c1F](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28%5BO-%5D%29C%28F%29%28F%29CCCn1nc%28O%29c%28C%28F%29%28F%29F%29c1F&width=400&height=250)
| MolWeight | 341.21 |
| TPSA | 95.25 |
| logP | 1.67 |
| QED | 0.65 |
| SAscore | 3.71 |
| Similarity | 0.29 |
![O=C(NC(F)(F)C(F)(F)C(F)(F)F)[C@H]1C[C@H](O)CC[C@H]1C(=O)O](/api/molecule.svg?smiles=O%3DC%28NC%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29F%29%5BC%40H%5D1C%5BC%40H%5D%28O%29CC%5BC%40H%5D1C%28%3DO%29O&width=400&height=250)
| MolWeight | 355.21 |
| TPSA | 86.63 |
| logP | 1.75 |
| QED | 0.53 |
| SAscore | 3.92 |
| Similarity | 0.29 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 338.19 | ??? | |||
| Molecular Refractivity (MR) | 30.593 | ??? | |||
| Volume | 175 | ??? | |||
| Density | 1.933 | ??? | |||
| pKa | 7.188 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 3 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 14 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 2 | ??? | |||
| Flexibility | 1.5 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 57.2 | ??? | |||
| logS | -1.99 | ??? | |||
| logP | -1.039 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.375 | ??? | |||
| SAscore | 3.356 | ??? | |||
| SCscore | 1.0 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | -0.551 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | -0.179 | ??? | |||
| MDCK Permeability | -8.4e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | -- | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 89.165% | ??? | |||
| VD | 1.246 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 70.190% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 0.306 | ??? | |||
| T1/2 | 0.432 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | ++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.24 | ??? | |||
| IGC50 | 1.137 | ??? | |||
| LC50FM | 3.929 | ??? | |||
| LC50DM | 7.021 | ??? | |||
| Tox21 Pathway | |||||
| NR-AR | --- | ??? | |||
| NR-AR-LBD | --- | ??? | |||
| NR-AhR | --- | ??? | |||
| NR-Aromatase | --- | ??? | |||
| NR-ER | --- | ??? | |||
| NR-ER-LBD | --- | ??? | |||
| NR-PPAR-gamma | --- | ??? | |||
| SR-ARE | --- | ??? | |||
| SR-ATAD5 | --- | ??? | |||
| SR-HSE | --- | ??? | |||
| SR-MMP | --- | ??? | |||
| SR-p53 | --- | ??? | |||
| Toxicophore Rules | |||||
| Acute Toxicity Rule | 0 alert(s) | ??? | |||
| Genotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 0 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 4 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
