Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer
| MolWeight | 192.26 |
| TPSA | 26.3 |
| logP | 2.79 |
| QED | 0.38 |
| SAscore | 3.22 |
| Similarity | 0.41 |
| MolWeight | 165.28 |
| TPSA | 12.03 |
| logP | 2.67 |
| QED | 0.36 |
| SAscore | 3.33 |
| Similarity | 0.39 |
![CC=CC(=O)O[C@H]1C[C@@H]1/C=C/C=C/C](/api/molecule.svg?smiles=CC%3DCC%28%3DO%29O%5BC%40H%5D1C%5BC%40%40H%5D1/C%3DC/C%3DC/C&width=400&height=250)
| MolWeight | 192.26 |
| TPSA | 26.3 |
| logP | 2.63 |
| QED | 0.39 |
| SAscore | 4.18 |
| Similarity | 0.34 |
| MolWeight | 224.35 |
| TPSA | 0.0 |
| logP | 4.95 |
| QED | 0.62 |
| SAscore | 2.94 |
| Similarity | 0.33 |
| MolWeight | 162.23 |
| TPSA | 17.07 |
| logP | 2.65 |
| QED | 0.45 |
| SAscore | 4.16 |
| Similarity | 0.32 |
| MolWeight | 158.24 |
| TPSA | 0.0 |
| logP | 3.56 |
| QED | 0.54 |
| SAscore | 3.47 |
| Similarity | 0.32 |
![C=CC1=C[SH]1C/C=C/C=C/C](/api/molecule.svg?smiles=C%3DCC1%3DC%5BSH%5D1C/C%3DC/C%3DC/C&width=400&height=250)
| MolWeight | 166.29 |
| TPSA | 0.0 |
| logP | 3.16 |
| QED | 0.48 |
| SAscore | 5.54 |
| Similarity | 0.31 |
![C/C=C/C=C/[C@@H]1CCC[C@H]1COC](/api/molecule.svg?smiles=C/C%3DC/C%3DC/%5BC%40%40H%5D1CCC%5BC%40H%5D1COC&width=400&height=250)
| MolWeight | 180.29 |
| TPSA | 9.23 |
| logP | 3.18 |
| QED | 0.6 |
| SAscore | 3.83 |
| Similarity | 0.29 |
| MolWeight | 213.32 |
| TPSA | 12.89 |
| logP | 3.88 |
| QED | 0.53 |
| SAscore | 3.12 |
| Similarity | 0.29 |
![C/C=C/C=C/[C@H]1C(O)=CN=C1COC](/api/molecule.svg?smiles=C/C%3DC/C%3DC/%5BC%40H%5D1C%28O%29%3DCN%3DC1COC&width=400&height=250)
| MolWeight | 193.25 |
| TPSA | 41.82 |
| logP | 2.23 |
| QED | 0.7 |
| SAscore | 4.43 |
| Similarity | 0.28 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 82.15 | ??? | |||
| Molecular Refractivity (MR) | 29.628 | ??? | |||
| Volume | 101 | ??? | |||
| Density | 0.813 | ??? | |||
| pKa | 9.958 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 0 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 1 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 0 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 2 | ??? | |||
| Flexibility | 0.5 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 0.0 | ??? | |||
| logS | -2.441 | ??? | |||
| logP | 2.139 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.425 | ??? | |||
| SAscore | 3.164 | ??? | |||
| SCscore | 1.521 | ??? | |||
| Fsp3 | 0.333 | ??? | |||
| NPscore | 1.003 | ??? | |||
| 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 | 1.518 | ??? | |||
| MDCK Permeability | -3.9e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 33.770% | ??? | |||
| VD | 3.659 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 53.400% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | ++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.947 | ??? | |||
| T1/2 | 0.04 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | ++ | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 2.109 | ??? | |||
| IGC50 | 0.257 | ??? | |||
| LC50FM | 4.386 | ??? | |||
| LC50DM | 9.453 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | - | ??? | |||
| HIV inhibitor | --- | ??? | |||
