Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![O=S(=O)([O-])C(F)(F)C(F)(F)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%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)C(F)(F)C(F)(F)F.[K+]")
(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%5D%28F%29%28C%28F%29%28F%29F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29F&width=400&height=250)
| MolWeight | 364.06 |
| TPSA | 37.3 |
| logP | 3.81 |
| QED | 0.77 |
| SAscore | 3.35 |
| Similarity | 0.62 |
| MolWeight | 389.19 |
| TPSA | 37.38 |
| logP | 3.08 |
| QED | 0.55 |
| SAscore | 3.42 |
| Similarity | 0.49 |
| MolWeight | 429.26 |
| TPSA | 67.26 |
| logP | 4.04 |
| QED | 0.55 |
| SAscore | 3.45 |
| Similarity | 0.42 |
![O=C(C(F)(F)CN1CC(CC(F)(F)F)C1)C(F)(F)C(F)(F)S(=O)(=O)[O-]](/api/molecule.svg?smiles=O%3DC%28C%28F%29%28F%29CN1CC%28CC%28F%29%28F%29F%29C1%29C%28F%29%28F%29C%28F%29%28F%29S%28%3DO%29%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 410.23 |
| TPSA | 77.51 |
| logP | 1.85 |
| QED | 0.47 |
| SAscore | 3.79 |
| Similarity | 0.39 |
![CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)c1ccc([O-])c(F)c1](/api/molecule.svg?smiles=CS%28%3DO%29%28%3DO%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28O%29c1ccc%28%5BO-%5D%29c%28F%29c1&width=400&height=250)
| MolWeight | 419.24 |
| TPSA | 77.43 |
| logP | 2.48 |
| QED | 0.72 |
| SAscore | 3.99 |
| Similarity | 0.36 |
| MolWeight | 348.12 |
| TPSA | 81.92 |
| logP | 1.86 |
| QED | 0.68 |
| SAscore | 4.1 |
| Similarity | 0.35 |
![Cc1nn(CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c(C)c1Br](/api/molecule.svg?smiles=Cc1nn%28CC%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29S%28%3DO%29%28%3DO%29%5BO-%5D%29c%28C%29c1Br&width=400&height=250)
| MolWeight | 418.13 |
| TPSA | 75.02 |
| logP | 2.67 |
| QED | 0.55 |
| SAscore | 3.44 |
| Similarity | 0.33 |
![O=S(=O)([O-])C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C2CCCC2)no1](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28%5BO-%5D%29C%28F%29%28F%29C%28F%29%28F%29c1nc%28C%28F%29%28F%29C%28F%29%28F%29C2CCCC2%29no1&width=400&height=250)
| MolWeight | 417.25 |
| TPSA | 96.12 |
| logP | 3.22 |
| QED | 0.52 |
| SAscore | 3.73 |
| Similarity | 0.33 |
![O=C([O-])[C@@H](C(F)(F)F)C(F)(F)C(F)(F)C1CC(F)(F)C(O)(C(F)(F)F)C1](/api/molecule.svg?smiles=O%3DC%28%5BO-%5D%29%5BC%40%40H%5D%28C%28F%29%28F%29F%29C%28F%29%28F%29C%28F%29%28F%29C1CC%28F%29%28F%29C%28O%29%28C%28F%29%28F%29F%29C1&width=400&height=250)
| MolWeight | 415.15 |
| TPSA | 60.36 |
| logP | 2.52 |
| QED | 0.72 |
| SAscore | 5.02 |
| Similarity | 0.31 |
| MolWeight | 429.19 |
| TPSA | 43.1 |
| logP | 5.13 |
| QED | 0.47 |
| SAscore | 3.44 |
| Similarity | 0.31 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 438.2 | ??? | |||
| Molecular Refractivity (MR) | 40.487 | ??? | |||
| Volume | 234 | ??? | |||
| Density | 1.873 | ??? | |||
| pKa | 4.656 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 18 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 2 | ??? | |||
| Flexibility | 2.5 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 57.2 | ??? | |||
| logS | -3.604 | ??? | |||
| logP | 0.232 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.351 | ??? | |||
| SAscore | 3.205 | ??? | |||
| SCscore | 1.004 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | -0.426 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| 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 | -0.006 | ??? | |||
| MDCK Permeability | 1.2e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | ++ | ??? | |||
| F20% | ++ | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 80.090% | ??? | |||
| VD | 1.443 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 43.996% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | + | ??? | |||
| Excretion | |||||
| CL | 0.572 | ??? | |||
| T1/2 | 0.353 | ??? | |||
| Toxicity | |||||
| hERG Blockers | -- | ??? | |||
| H-HT | - | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | + | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | -- | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.875 | ??? | |||
| IGC50 | 2.216 | ??? | |||
| LC50FM | 4.652 | ??? | |||
| LC50DM | 6.021 | ??? | |||
| 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 | --- | ??? | |||
