Back |Pangu Molecule OptimizerBack |Pangu Molecule OptimizerCc1ccccc1](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccc1&width=600&height=600 "O=C(O)[C@@H](CS)Cc1ccccc1")
Cc1ccccccccc1](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccccccc1&width=400&height=250)
| MolWeight | 248.09 |
| TPSA | 37.3 |
| logP | 3.29 |
| QED | 0.8 |
| SAscore | 2.58 |
| Similarity | 0.75 |
Cc1ccccc1S](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccc1S&width=400&height=250)
| MolWeight | 228.03 |
| TPSA | 37.3 |
| logP | 3.35 |
| QED | 0.69 |
| SAscore | 3.11 |
| Similarity | 0.61 |
Cc1ccccc1OC(O)Cc1ccccc1](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccc1OC%28O%29Cc1ccccc1&width=400&height=250)
| MolWeight | 332.11 |
| TPSA | 66.76 |
| logP | 2.92 |
| QED | 0.51 |
| SAscore | 3.02 |
| Similarity | 0.53 |
Cc1ccccc1-c1ccccc1](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccc1-c1ccccc1&width=400&height=250)
| MolWeight | 272.09 |
| TPSA | 37.3 |
| logP | 3.45 |
| QED | 0.82 |
| SAscore | 2.4 |
| Similarity | 0.53 |
Cc1ccccc1[SH]1C=CC=C1](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccc1%5BSH%5D1C%3DCC%3DC1&width=400&height=250)
| MolWeight | 280.06 |
| TPSA | 37.3 |
| logP | 3.09 |
| QED | 0.72 |
| SAscore | 4.47 |
| Similarity | 0.5 |
![C[C@H]1CC=CC1c1ccccc1C[C@H](CS)C(=O)O](/api/molecule.svg?smiles=C%5BC%40H%5D1CC%3DCC1c1ccccc1C%5BC%40H%5D%28CS%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 276.12 |
| TPSA | 37.3 |
| logP | 3.91 |
| QED | 0.64 |
| SAscore | 3.76 |
| Similarity | 0.48 |
Cc1ccccc1OC1(O)C[C@@H]1O](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccc1OC1%28O%29C%5BC%40%40H%5D1O&width=400&height=250)
| MolWeight | 284.07 |
| TPSA | 86.99 |
| logP | 0.96 |
| QED | 0.46 |
| SAscore | 3.8 |
| Similarity | 0.47 |
Cc1ccccc1OC(O)[C@@H](CO)Cc1ccccc1](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccc1OC%28O%29%5BC%40%40H%5D%28CO%29Cc1ccccc1&width=400&height=250)
| MolWeight | 376.13 |
| TPSA | 86.99 |
| logP | 2.37 |
| QED | 0.38 |
| SAscore | 3.47 |
| Similarity | 0.47 |
Cc1ccccc1OC([O-])[C@@H]1C=CC1](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28CS%29Cc1ccccc1OC%28%5BO-%5D%29%5BC%40%40H%5D1C%3DCC1&width=400&height=250)
| MolWeight | 293.09 |
| TPSA | 69.59 |
| logP | 1.32 |
| QED | 0.45 |
| SAscore | 4.02 |
| Similarity | 0.47 |
Cc1ccccc1O[SH](=O)(F)F](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D%28Cc1ccccc1%29Cc1ccccc1O%5BSH%5D%28%3DO%29%28F%29F&width=400&height=250)
| MolWeight | 342.07 |
| TPSA | 63.6 |
| logP | 3.05 |
| QED | 0.6 |
| SAscore | 3.34 |
| Similarity | 0.45 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 196.27 | ??? | |||
| Molecular Refractivity (MR) | 55.125 | ??? | |||
| Volume | 180 | ??? | |||
| Density | 1.09 | ??? | |||
| pKa | 7.651 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 2 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 4 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 3 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 7 | ??? | |||
| Flexibility | 0.571 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 37.3 | ??? | |||
| logS | -1.893 | ??? | |||
| logP | 1.86 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.721 | ??? | |||
| SAscore | 2.336 | ??? | |||
| SCscore | 2.346 | ??? | |||
| Fsp3 | 0.3 | ??? | |||
| NPscore | 0.106 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 2 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.236 | ??? | |||
| MDCK Permeability | -1.3e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 67.074% | ??? | |||
| VD | 0.997 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 32.735% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.609 | ??? | |||
| T1/2 | 0.435 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | + | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.067 | ??? | |||
| IGC50 | 0.359 | ??? | |||
| LC50FM | 3.78 | ??? | |||
| LC50DM | 9.976 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
