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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]](/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%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29F.%5BNa%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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]")
![CC(C)(CC1CN=C1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]](/api/molecule.svg?smiles=CC%28C%29%28CC1CN%3DC1O%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29S%28%3DO%29%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 556.29 |
| TPSA | 89.79 |
| logP | 4.94 |
| QED | 0.3 |
| SAscore | 4.42 |
| Similarity | 0.55 |
| MolWeight | 547.28 |
| TPSA | 46.61 |
| logP | 4.76 |
| QED | 0.39 |
| SAscore | 3.8 |
| Similarity | 0.51 |
![O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C=C1C=CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)=C1](/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%3DC1C%3DCC%28C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29CF%29%3DC1&width=400&height=250)
| MolWeight | 539.24 |
| TPSA | 57.2 |
| logP | 5.33 |
| QED | 0.29 |
| SAscore | 4.2 |
| Similarity | 0.44 |
| MolWeight | 482.21 |
| TPSA | 71.44 |
| logP | 3.76 |
| QED | 0.54 |
| SAscore | 3.36 |
| Similarity | 0.44 |
C(F)(F)c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F](/api/molecule.svg?smiles=CC%28C%29%28%5BC%40H%5D%28O%29C%28F%29%28F%29c1ccc%28F%29cc1%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&width=400&height=250)
| MolWeight | 536.25 |
| TPSA | 20.23 |
| logP | 7.04 |
| QED | 0.35 |
| SAscore | 3.56 |
| Similarity | 0.43 |
| MolWeight | 566.31 |
| TPSA | 78.24 |
| logP | 3.99 |
| QED | 0.24 |
| SAscore | 3.67 |
| Similarity | 0.4 |
![O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(C=Nc2cccc(C(F)(F)C(F)(F)F)c2F)cc1](/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%29c1ccc%28C%3DNc2cccc%28C%28F%29%28F%29C%28F%29%28F%29F%29c2F%29cc1&width=400&height=250)
| MolWeight | 596.32 |
| TPSA | 69.56 |
| logP | 6.73 |
| QED | 0.19 |
| SAscore | 3.55 |
| Similarity | 0.37 |
| MolWeight | 550.34 |
| TPSA | 57.69 |
| logP | 4.33 |
| QED | 0.32 |
| SAscore | 4.13 |
| Similarity | 0.36 |
| MolWeight | 541.27 |
| TPSA | 32.59 |
| logP | 7.09 |
| QED | 0.36 |
| SAscore | 4.47 |
| Similarity | 0.36 |
| MolWeight | 539.31 |
| TPSA | 86.96 |
| logP | 5.13 |
| QED | 0.19 |
| SAscore | 3.91 |
| Similarity | 0.32 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 622.12 | ??? | |||
| Molecular Refractivity (MR) | 60.275 | ??? | |||
| Volume | 331 | ??? | |||
| Density | 1.88 | ??? | |||
| pKa | 4.686 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 9 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 26 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 2 | ??? | |||
| Flexibility | 4.5 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 57.2 | ??? | |||
| logS | -4.491 | ??? | |||
| logP | 2.773 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.226 | ??? | |||
| SAscore | 3.158 | ??? | |||
| SCscore | 1.117 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | -0.284 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.126 | ??? | |||
| MDCK Permeability | -3.4e-05 | ??? | |||
| Pgp-inhibitor | + | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | -- | ??? | |||
| F20% | -- | ??? | |||
| F30% | -- | ??? | |||
| Distribution | |||||
| PPB | 87.081% | ??? | |||
| VD | 0.77 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 27.952% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | + | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | + | ??? | |||
| Excretion | |||||
| CL | 1.767 | ??? | |||
| T1/2 | 0.821 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | - | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | -- | ??? | |||
| Eye Corrosion | + | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.999 | ??? | |||
| IGC50 | 2.305 | ??? | |||
| LC50FM | 5.638 | ??? | |||
| LC50DM | 4.712 | ??? | |||
| 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 | -- | ??? | |||
