Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer
| MolWeight | 30.03 |
| TPSA | 17.07 |
| logP | -0.18 |
| QED | 0.36 |
| SAscore | 4.04 |
| Similarity | 0.2 |
| MolWeight | 190.24 |
| TPSA | 18.46 |
| logP | 3.08 |
| QED | 0.36 |
| SAscore | 4.68 |
| Similarity | 0.05 |
| MolWeight | 187.24 |
| TPSA | 29.1 |
| logP | 2.1 |
| QED | 0.53 |
| SAscore | 4.61 |
| Similarity | 0.05 |
![C=CC=CC=CC=CC(=C)N1C(=O)OC[C@@H]1C](/api/molecule.svg?smiles=C%3DCC%3DCC%3DCC%3DCC%28%3DC%29N1C%28%3DO%29OC%5BC%40%40H%5D1C&width=400&height=250)
| MolWeight | 231.29 |
| TPSA | 29.54 |
| logP | 3.19 |
| QED | 0.68 |
| SAscore | 4.11 |
| Similarity | 0.04 |
| MolWeight | 109.17 |
| TPSA | 21.94 |
| logP | 1.09 |
| QED | 0.42 |
| SAscore | 4.19 |
| Similarity | 0.04 |
| MolWeight | 284.4 |
| TPSA | 46.01 |
| logP | 3.8 |
| QED | 0.64 |
| SAscore | 4.25 |
| Similarity | 0.04 |
| MolWeight | 134.18 |
| TPSA | 20.23 |
| logP | 2.5 |
| QED | 0.57 |
| SAscore | 3.94 |
| Similarity | 0.03 |
| MolWeight | 130.19 |
| TPSA | 0.0 |
| logP | 2.78 |
| QED | 0.52 |
| SAscore | 3.51 |
| Similarity | 0.03 |
| MolWeight | 131.18 |
| TPSA | 23.79 |
| logP | 2.34 |
| QED | 0.49 |
| SAscore | 4.05 |
| Similarity | 0.03 |
| MolWeight | 154.21 |
| TPSA | 29.46 |
| logP | 1.82 |
| QED | 0.37 |
| SAscore | 4.13 |
| Similarity | 0.03 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 28.05 | ??? | |||
| Molecular Refractivity (MR) | 11.254 | ??? | |||
| Volume | 40 | ??? | |||
| Density | 0.701 | ??? | |||
| pKa | 9.31 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 0 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 0 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 0 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 1 | ??? | |||
| Flexibility | 0.0 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 0.0 | ??? | |||
| logS | -2.353 | ??? | |||
| logP | 0.802 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.344 | ??? | |||
| SAscore | 4.09 | ??? | |||
| SCscore | 1.132 | ??? | |||
| Fsp3 | 0.0 | ??? | |||
| NPscore | 0.441 | ??? | |||
| 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 | 1.414 | ??? | |||
| MDCK Permeability | -5.3e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 0.000% | ??? | |||
| VD | 2.712 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 89.724% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | ++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.607 | ??? | |||
| T1/2 | 0.269 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | + | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.956 | ??? | |||
| IGC50 | -0.673 | ??? | |||
| LC50FM | 4.177 | ??? | |||
| LC50DM | 7.827 | ??? | |||
| 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 | --- | ??? | |||
