Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![Cc1n(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cc1c(Cl)cccc1Cl.[I-]](/api/molecule.svg?smiles=Cc1n%28CCCCCCCCCCCC%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29C%28F%29%28F%29F%29cc%5Bn%2B%5D1Cc1c%28Cl%29cccc1Cl.%5BI-%5D&width=600&height=600 "Cc1n(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cc1c(Cl)cccc1Cl.[I-]")
![Cc1n(CCCCCCCCCCC(F)(F)C(F)(F)F)cc[n+]1CC(=O)O](/api/molecule.svg?smiles=Cc1n%28CCCCCCCCCCC%28F%29%28F%29C%28F%29%28F%29F%29cc%5Bn%2B%5D1CC%28%3DO%29O&width=400&height=250)
| MolWeight | 399.21 |
| TPSA | 46.11 |
| logP | 3.87 |
| QED | 0.29 |
| SAscore | 2.98 |
| Similarity | 0.49 |
![Cc1n(CCCCCCCCCC(F)(F)C(F)(F)CO)cc[n+]1C1CC1](/api/molecule.svg?smiles=Cc1n%28CCCCCCCCCC%28F%29%28F%29C%28F%29%28F%29CO%29cc%5Bn%2B%5D1C1CC1&width=400&height=250)
| MolWeight | 379.24 |
| TPSA | 29.04 |
| logP | 3.84 |
| QED | 0.3 |
| SAscore | 3.34 |
| Similarity | 0.39 |
![Cc1n(CCCCCCC(F)(F)C(F)(F)F)cc[n+]1-c1ccoc1](/api/molecule.svg?smiles=Cc1n%28CCCCCCC%28F%29%28F%29C%28F%29%28F%29F%29cc%5Bn%2B%5D1-c1ccoc1&width=400&height=250)
| MolWeight | 351.15 |
| TPSA | 21.95 |
| logP | 3.96 |
| QED | 0.38 |
| SAscore | 3.44 |
| Similarity | 0.39 |
![Cc1n(CCCCCCCC(F)(F)C(F)F)cc[n+]1-c1cc[nH]c1](/api/molecule.svg?smiles=Cc1n%28CCCCCCCC%28F%29%28F%29C%28F%29F%29cc%5Bn%2B%5D1-c1cc%5BnH%5Dc1&width=400&height=250)
| MolWeight | 346.19 |
| TPSA | 24.6 |
| logP | 3.91 |
| QED | 0.37 |
| SAscore | 3.56 |
| Similarity | 0.33 |
![Cc1n(CCCCCCC(F)(F)C(F)(F)F)cc2[n+]1CC2](/api/molecule.svg?smiles=Cc1n%28CCCCCCC%28F%29%28F%29C%28F%29%28F%29F%29cc2%5Bn%2B%5D1CC2&width=400&height=250)
| MolWeight | 311.15 |
| TPSA | 8.81 |
| logP | 3.6 |
| QED | 0.41 |
| SAscore | 3.48 |
| Similarity | 0.32 |
![CC1N(CCCCCCCCCC(F)(F)C(=O)O)C=[N+]1C(F)(F)F](/api/molecule.svg?smiles=CC1N%28CCCCCCCCCC%28F%29%28F%29C%28%3DO%29O%29C%3D%5BN%2B%5D1C%28F%29%28F%29F&width=400&height=250)
| MolWeight | 359.18 |
| TPSA | 43.55 |
| logP | 3.65 |
| QED | 0.26 |
| SAscore | 3.85 |
| Similarity | 0.3 |
![Cc1n(CCCCCC2CC(F)(F)C2(F)F)cc[n+]1CC(F)(F)F](/api/molecule.svg?smiles=Cc1n%28CCCCCC2CC%28F%29%28F%29C2%28F%29F%29cc%5Bn%2B%5D1CC%28F%29%28F%29F&width=400&height=250)
| MolWeight | 361.15 |
| TPSA | 8.81 |
| logP | 3.48 |
| QED | 0.38 |
| SAscore | 4.16 |
| Similarity | 0.29 |
![Cc1n(CCCCCCCC2CCC(F)(F)CC2)cc[n+]1C(F)(F)F](/api/molecule.svg?smiles=Cc1n%28CCCCCCCC2CCC%28F%29%28F%29CC2%29cc%5Bn%2B%5D1C%28F%29%28F%29F&width=400&height=250)
| MolWeight | 367.22 |
| TPSA | 8.81 |
| logP | 5.21 |
| QED | 0.32 |
| SAscore | 3.28 |
| Similarity | 0.28 |
| MolWeight | 305.18 |
| TPSA | 23.47 |
| logP | 4.49 |
| QED | 0.46 |
| SAscore | 2.49 |
| Similarity | 0.28 |
![Cc1n(CCCCCC2CCCCC2)cc[n+]1C(F)(F)C(F)(F)F](/api/molecule.svg?smiles=Cc1n%28CCCCCC2CCCCC2%29cc%5Bn%2B%5D1C%28F%29%28F%29C%28F%29%28F%29F&width=400&height=250)
| MolWeight | 353.2 |
| TPSA | 8.81 |
| logP | 5.13 |
| QED | 0.36 |
| SAscore | 3.13 |
| Similarity | 0.27 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 790.08 | ??? | |||
| Molecular Refractivity (MR) | 136.94 | ??? | |||
| Volume | 598.24 | ??? | |||
| Density | 1.32 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 1 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 18 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 16 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 11 | ??? | |||
| Flexibility | 1.64 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 8.81 | ??? | |||
| logS | -4.018 | ??? | |||
| logP | 6.597 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.07 | ??? | |||
| SAscore | 3.37 | ??? | |||
| SCscore | 3.428 | ??? | |||
| Fsp3 | 0.67 | ??? | |||
| NPscore | -0.35 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.354 | ??? | |||
| MDCK Permeability | -0.0 | ??? | |||
| Pgp-inhibitor | +++ | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | -- | ??? | |||
| F20% | +++ | ??? | |||
| F30% | + | ??? | |||
| Distribution | |||||
| PPB | 100.000% | ??? | |||
| VD | 0.428 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 0.547% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | -- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | +++ | ??? | |||
| CYP3A4 substrate | +++ | ??? | |||
| Excretion | |||||
| CL | 2.694 | ??? | |||
| T1/2 | 0.997 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | --- | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | --- | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.947 | ??? | |||
| IGC50 | 3.247 | ??? | |||
| LC50FM | 5.25 | ??? | |||
| LC50DM | 6.436 | ??? | |||
| 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 | 2 alert(s) | ??? | |||
| NonBiodegradable Rule | 2 alert(s) | ??? | |||
| SureChEMBL Rule | 4 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | + | ??? | |||
| HIV inhibitor | --- | ??? | |||