Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![C[C@@H]1CCCCCCCCCCCCC(=O)C1](/api/molecule.svg?smiles=C%5BC%40%40H%5D1CCCCCCCCCCCCC%28%3DO%29C1&width=600&height=600 "C[C@@H]1CCCCCCCCCCCCC(=O)C1")
![C[C@@H]1CC(=O)CCCCCCCCCCCC2CC(O)C2C1](/api/molecule.svg?smiles=C%5BC%40%40H%5D1CC%28%3DO%29CCCCCCCCCCCC2CC%28O%29C2C1&width=400&height=250)
| MolWeight | 308.51 |
| TPSA | 37.3 |
| logP | 5.27 |
| QED | 0.66 |
| SAscore | 3.9 |
| Similarity | 0.67 |
O1](/api/molecule.svg?smiles=COC1CCCCCCCCCCCC%28%3DO%29C%5BC%40%40H%5D%28C%29O1&width=400&height=250)
| MolWeight | 284.44 |
| TPSA | 35.53 |
| logP | 4.63 |
| QED | 0.7 |
| SAscore | 3.49 |
| Similarity | 0.66 |
| MolWeight | 282.42 |
| TPSA | 43.37 |
| logP | 4.43 |
| QED | 0.7 |
| SAscore | 2.89 |
| Similarity | 0.63 |
| MolWeight | 296.5 |
| TPSA | 26.3 |
| logP | 5.83 |
| QED | 0.61 |
| SAscore | 2.9 |
| Similarity | 0.62 |
![C[C@H]1CCCCCCCCCCCC(=O)CN1C(=O)O](/api/molecule.svg?smiles=C%5BC%40H%5D1CCCCCCCCCCCC%28%3DO%29CN1C%28%3DO%29O&width=400&height=250)
| MolWeight | 283.41 |
| TPSA | 57.61 |
| logP | 4.23 |
| QED | 0.72 |
| SAscore | 3.06 |
| Similarity | 0.62 |
![C[C@@H]1CCCCCCCCCCC[C@H]2CC(=O)N(C)C2C1](/api/molecule.svg?smiles=C%5BC%40%40H%5D1CCCCCCCCCCC%5BC%40H%5D2CC%28%3DO%29N%28C%29C2C1&width=400&height=250)
| MolWeight | 293.5 |
| TPSA | 20.31 |
| logP | 5.16 |
| QED | 0.6 |
| SAscore | 3.64 |
| Similarity | 0.58 |
![COCCC1[CH]C(=O)CCCCCCCCCCCC1](/api/molecule.svg?smiles=COCCC1%5BCH%5DC%28%3DO%29CCCCCCCCCCCC1&width=400&height=250)
| MolWeight | 281.46 |
| TPSA | 26.3 |
| logP | 5.11 |
| QED | 0.72 |
| SAscore | 3.44 |
| Similarity | 0.57 |
![C[C@@H]1CCCCCCCCCCNC(=O)CCC[C@H](O)C1](/api/molecule.svg?smiles=C%5BC%40%40H%5D1CCCCCCCCCCNC%28%3DO%29CCC%5BC%40H%5D%28O%29C1&width=400&height=250)
| MolWeight | 297.48 |
| TPSA | 49.33 |
| logP | 4.18 |
| QED | 0.7 |
| SAscore | 3.37 |
| Similarity | 0.56 |
| MolWeight | 281.48 |
| TPSA | 29.1 |
| logP | 4.87 |
| QED | 0.78 |
| SAscore | 3.11 |
| Similarity | 0.55 |
![O=C1CCCCCCCCCCCC1N1CCC[C@H]1CO](/api/molecule.svg?smiles=O%3DC1CCCCCCCCCCCC1N1CCC%5BC%40H%5D1CO&width=400&height=250)
| MolWeight | 295.47 |
| TPSA | 40.54 |
| logP | 3.69 |
| QED | 0.84 |
| SAscore | 3.41 |
| Similarity | 0.53 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 238.41 | ??? | |||
| Molecular Refractivity (MR) | 74.192 | ??? | |||
| Volume | 268 | ??? | |||
| Density | 0.89 | ??? | |||
| pKa | 7.822 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 1 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 0 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 15 | ??? | |||
| nHet | 1 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 16 | ??? | |||
| Flexibility | 0.0 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 17.07 | ??? | |||
| logS | -4.179 | ??? | |||
| logP | 5.277 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.561 | ??? | |||
| SAscore | 2.783 | ??? | |||
| SCscore | 3.07 | ??? | |||
| Fsp3 | 0.938 | ??? | |||
| NPscore | 0.504 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 2.023 | ??? | |||
| MDCK Permeability | 6.4e-06 | ??? | |||
| Pgp-inhibitor | +++ | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 80.549% | ??? | |||
| VD | 10.405 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 16.026% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | + | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | +++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 2.117 | ??? | |||
| T1/2 | 0.003 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.69 | ??? | |||
| IGC50 | 1.635 | ??? | |||
| LC50FM | 5.445 | ??? | |||
| LC50DM | 9.652 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
