Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![C1CCC(C2CC[F+][F+][F+]2)[F+]C1](/api/molecule.svg?smiles=C1CCC%28C2CC%5BF%2B%5D%5BF%2B%5D%5BF%2B%5D2%29%5BF%2B%5DC1&width=600&height=600 "C1CCC(C2CC[F+][F+][F+]2)[F+]C1")
![CC1C[CH]C2CCCCOC2C1](/api/molecule.svg?smiles=CC1C%5BCH%5DC2CCCCOC2C1&width=400&height=250)
| MolWeight | 167.27 |
| TPSA | 9.23 |
| logP | 2.81 |
| QED | 0.54 |
| SAscore | 4.15 |
| Similarity | 0.2 |
| MolWeight | 178.32 |
| TPSA | 0.0 |
| logP | 4.0 |
| QED | 0.57 |
| SAscore | 3.94 |
| Similarity | 0.2 |
| MolWeight | 228.36 |
| TPSA | 34.14 |
| logP | 2.39 |
| QED | 0.74 |
| SAscore | 4.22 |
| Similarity | 0.2 |
| MolWeight | 213.39 |
| TPSA | 12.03 |
| logP | 3.05 |
| QED | 0.72 |
| SAscore | 3.17 |
| Similarity | 0.2 |
| MolWeight | 224.39 |
| TPSA | 20.23 |
| logP | 4.14 |
| QED | 0.75 |
| SAscore | 3.23 |
| Similarity | 0.19 |
![O=C(O)[C@@H]1CCCCC1CC1CCCCC1](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40%40H%5D1CCCCC1CC1CCCCC1&width=400&height=250)
| MolWeight | 224.34 |
| TPSA | 37.3 |
| logP | 3.85 |
| QED | 0.79 |
| SAscore | 2.93 |
| Similarity | 0.19 |
![[CH][SH]1CCCCC1CN1CCCC1CCO](/api/molecule.svg?smiles=%5BCH%5D%5BSH%5D1CCCCC1CN1CCCC1CCO&width=400&height=250)
| MolWeight | 243.42 |
| TPSA | 23.47 |
| logP | 2.06 |
| QED | 0.74 |
| SAscore | 4.77 |
| Similarity | 0.19 |
| MolWeight | 222.38 |
| TPSA | 15.27 |
| logP | 2.6 |
| QED | 0.73 |
| SAscore | 3.84 |
| Similarity | 0.19 |
| MolWeight | 225.36 |
| TPSA | 32.59 |
| logP | 2.63 |
| QED | 0.78 |
| SAscore | 4.3 |
| Similarity | 0.18 |
| MolWeight | 229.34 |
| TPSA | 46.17 |
| logP | 1.12 |
| QED | 0.72 |
| SAscore | 4.5 |
| Similarity | 0.18 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 186.19 | ??? | |||
| Molecular Refractivity (MR) | 35.778 | ??? | |||
| Volume | 156 | ??? | |||
| Density | 1.194 | ??? | |||
| pKa | 9.522 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 0 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 1 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 4 | ??? | |||
| fChar | 4 | ??? | |||
| nRig | 12 | ??? | |||
| Flexibility | 0.083 | ??? | |||
| Stereo Centers | 2 | ??? | |||
| TPSA | 0.0 | ??? | |||
| logS | -3.736 | ??? | |||
| logP | 1.481 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.544 | ??? | |||
| SAscore | 7.305 | ??? | |||
| SCscore | 2.884 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | 0.062 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 2 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.644 | ??? | |||
| MDCK Permeability | -6.0e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 55.967% | ??? | |||
| VD | 3.286 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 81.903% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 2.329 | ??? | |||
| T1/2 | 0.746 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | -- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | + | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.583 | ??? | |||
| IGC50 | 0.869 | ??? | |||
| LC50FM | 4.614 | ??? | |||
| LC50DM | 7.076 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 0 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 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 | --- | ??? | |||
