Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer
![O=C([O-])CC1CCCCCC1](/api/molecule.svg?smiles=O%3DC%28%5BO-%5D%29CC1CCCCCC1&width=400&height=250)
| MolWeight | 155.22 |
| TPSA | 40.13 |
| logP | 1.1 |
| QED | 0.56 |
| SAscore | 2.59 |
| Similarity | 0.23 |
| MolWeight | 153.27 |
| TPSA | 12.03 |
| logP | 2.46 |
| QED | 0.56 |
| SAscore | 2.88 |
| Similarity | 0.22 |
| MolWeight | 166.31 |
| TPSA | 0.0 |
| logP | 4.15 |
| QED | 0.55 |
| SAscore | 1.65 |
| Similarity | 0.2 |
| MolWeight | 166.26 |
| TPSA | 9.23 |
| logP | 2.6 |
| QED | 0.54 |
| SAscore | 3.45 |
| Similarity | 0.2 |
| MolWeight | 181.28 |
| TPSA | 24.89 |
| logP | 3.33 |
| QED | 0.66 |
| SAscore | 2.98 |
| Similarity | 0.19 |
![C[C]1C(C2CCCCC2)NC[C@@H]1O](/api/molecule.svg?smiles=C%5BC%5D1C%28C2CCCCC2%29NC%5BC%40%40H%5D1O&width=400&height=250)
| MolWeight | 182.29 |
| TPSA | 32.26 |
| logP | 1.49 |
| QED | 0.64 |
| SAscore | 3.71 |
| Similarity | 0.19 |
| MolWeight | 185.31 |
| TPSA | 35.25 |
| logP | 2.46 |
| QED | 0.73 |
| SAscore | 2.43 |
| Similarity | 0.18 |
| MolWeight | 181.32 |
| TPSA | 26.02 |
| logP | 3.08 |
| QED | 0.66 |
| SAscore | 2.93 |
| Similarity | 0.18 |
| MolWeight | 183.25 |
| TPSA | 38.33 |
| logP | 1.43 |
| QED | 0.66 |
| SAscore | 3.38 |
| Similarity | 0.18 |
![O=C([O-])C(O)C(O)OC1CCCCC1](/api/molecule.svg?smiles=O%3DC%28%5BO-%5D%29C%28O%29C%28O%29OC1CCCCC1&width=400&height=250)
| MolWeight | 203.21 |
| TPSA | 89.82 |
| logP | -1.24 |
| QED | 0.56 |
| SAscore | 3.87 |
| Similarity | 0.18 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 42.08 | ??? | |||
| Molecular Refractivity (MR) | 13.851 | ??? | |||
| Volume | 55 | ??? | |||
| Density | 0.765 | ??? | |||
| pKa | 9.425 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 0 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 0 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 3 | ??? | |||
| nHet | 0 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 3 | ??? | |||
| Flexibility | 0.0 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 0.0 | ??? | |||
| logS | -1.784 | ??? | |||
| logP | 1.17 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.381 | ??? | |||
| SAscore | 1.014 | ??? | |||
| SCscore | 1.435 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | -0.078 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.32 | ??? | |||
| MDCK Permeability | -4.3e-05 | ??? | |||
| Pgp-inhibitor | - | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 30.929% | ??? | |||
| VD | 2.421 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 34.698% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.779 | ??? | |||
| T1/2 | 0.044 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | -- | ??? | |||
| DILI | + | ??? | |||
| AMES Toxicity | -- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.96 | ??? | |||
| IGC50 | -1.016 | ??? | |||
| LC50FM | 2.776 | ??? | |||
| LC50DM | 8.137 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | -- | ??? | |||
| HIV inhibitor | --- | ??? | |||
