Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![C[F:1].O=C1CCC[CH2:1]C1](/api/molecule.svg?smiles=C%5BF%3A1%5D.O%3DC1CCC%5BCH2%3A1%5DC1&width=600&height=600 "C[F:1].O=C1CCC[CH2:1]C1")
| MolWeight | 228.33 |
| TPSA | 35.53 |
| logP | 3.07 |
| QED | 0.73 |
| SAscore | 3.17 |
| Similarity | 0.44 |
| MolWeight | 214.3 |
| TPSA | 46.53 |
| logP | 2.41 |
| QED | 0.73 |
| SAscore | 3.37 |
| Similarity | 0.35 |
| MolWeight | 152.24 |
| TPSA | 17.07 |
| logP | 2.69 |
| QED | 0.52 |
| SAscore | 2.94 |
| Similarity | 0.34 |
![COC(=O)C1CCCCCC(=O)C[C@@H]1OC](/api/molecule.svg?smiles=COC%28%3DO%29C1CCCCCC%28%3DO%29C%5BC%40%40H%5D1OC&width=400&height=250)
| MolWeight | 228.29 |
| TPSA | 52.6 |
| logP | 1.71 |
| QED | 0.68 |
| SAscore | 3.58 |
| Similarity | 0.34 |
| MolWeight | 209.33 |
| TPSA | 20.31 |
| logP | 2.62 |
| QED | 0.7 |
| SAscore | 2.93 |
| Similarity | 0.32 |
| MolWeight | 180.25 |
| TPSA | 26.3 |
| logP | 2.58 |
| QED | 0.65 |
| SAscore | 3.39 |
| Similarity | 0.3 |
| MolWeight | 225.33 |
| TPSA | 37.38 |
| logP | 2.39 |
| QED | 0.74 |
| SAscore | 2.27 |
| Similarity | 0.29 |
| MolWeight | 138.21 |
| TPSA | 17.07 |
| logP | 2.16 |
| QED | 0.5 |
| SAscore | 3.63 |
| Similarity | 0.28 |
| MolWeight | 209.33 |
| TPSA | 20.31 |
| logP | 2.62 |
| QED | 0.7 |
| SAscore | 2.98 |
| Similarity | 0.27 |
| MolWeight | 160.23 |
| TPSA | 20.23 |
| logP | 2.63 |
| QED | 0.66 |
| SAscore | 3.13 |
| Similarity | 0.26 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 132.18 | ??? | |||
| Molecular Refractivity (MR) | 35.124 | ??? | |||
| Volume | 105 | ??? | |||
| Density | 1.259 | ??? | |||
| pKa | 9.052 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 1 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 0 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 2 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 7 | ??? | |||
| Flexibility | 0.0 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 17.07 | ??? | |||
| logS | -1.418 | ??? | |||
| logP | 2.105 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.493 | ??? | |||
| SAscore | 2.279 | ??? | |||
| SCscore | 1.878 | ??? | |||
| Fsp3 | 0.857 | ??? | |||
| NPscore | 0.248 | ??? | |||
| 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 | 1.425 | ??? | |||
| MDCK Permeability | -3.0e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | -- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 41.339% | ??? | |||
| VD | 1.428 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 78.609% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | -- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | ++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 2.052 | ??? | |||
| T1/2 | 0.001 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.409 | ??? | |||
| IGC50 | -0.687 | ??? | |||
| LC50FM | 3.219 | ??? | |||
| LC50DM | 9.523 | ??? | |||
| 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 | --- | ??? | |||
