Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![c1ccc(-c2cc(C3CCC[Br+]C3)ccn2)cc1](/api/molecule.svg?smiles=c1ccc%28-c2cc%28C3CCC%5BBr%2B%5DC3%29ccn2%29cc1&width=600&height=600 "c1ccc(-c2cc(C3CCC[Br+]C3)ccn2)cc1")
| MolWeight | 269.37 |
| TPSA | 51.27 |
| logP | 2.89 |
| QED | 0.91 |
| SAscore | 3.07 |
| Similarity | 0.57 |
| MolWeight | 350.2 |
| TPSA | 24.92 |
| logP | 3.78 |
| QED | 0.83 |
| SAscore | 2.79 |
| Similarity | 0.43 |
| MolWeight | 304.19 |
| TPSA | 22.12 |
| logP | 4.36 |
| QED | 0.82 |
| SAscore | 2.74 |
| Similarity | 0.41 |
| MolWeight | 313.79 |
| TPSA | 54.88 |
| logP | 3.39 |
| QED | 0.68 |
| SAscore | 3.32 |
| Similarity | 0.39 |
c2CO)C1](/api/molecule.svg?smiles=CN1CCC%5BC%40H%5D%28c2cccc%28-c3ccccc3%29c2CO%29C1&width=400&height=250)
| MolWeight | 281.4 |
| TPSA | 23.47 |
| logP | 3.65 |
| QED | 0.93 |
| SAscore | 2.56 |
| Similarity | 0.39 |
| MolWeight | 314.45 |
| TPSA | 34.14 |
| logP | 4.77 |
| QED | 0.82 |
| SAscore | 1.97 |
| Similarity | 0.36 |
(C)[C@@H]1CCCC1c1ccc(-c2ccccc2)cc1Cl](/api/molecule.svg?smiles=C%5BN%2B%5D%28C%29%28C%29%5BC%40%40H%5D1CCCC1c1ccc%28-c2ccccc2%29cc1Cl&width=400&height=250)
| MolWeight | 314.88 |
| TPSA | 0.0 |
| logP | 5.35 |
| QED | 0.67 |
| SAscore | 3.14 |
| Similarity | 0.35 |
| MolWeight | 281.36 |
| TPSA | 57.18 |
| logP | 2.12 |
| QED | 0.8 |
| SAscore | 3.43 |
| Similarity | 0.34 |
| MolWeight | 309.45 |
| TPSA | 21.26 |
| logP | 5.0 |
| QED | 0.84 |
| SAscore | 2.93 |
| Similarity | 0.33 |
ccn1)c1ccccc1CO](/api/molecule.svg?smiles=C%5BC%40H%5D%28c1cc%28CN2CCCC2%29ccn1%29c1ccccc1CO&width=400&height=250)
| MolWeight | 296.41 |
| TPSA | 36.36 |
| logP | 3.32 |
| QED | 0.92 |
| SAscore | 2.73 |
| Similarity | 0.3 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 303.22 | ??? | |||
| Molecular Refractivity (MR) | 71.382 | ??? | |||
| Volume | 244 | ??? | |||
| Density | 1.243 | ??? | |||
| pKa | 7.709 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 1 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 2 | ??? | |||
| fChar | 1 | ??? | |||
| nRig | 18 | ??? | |||
| Flexibility | 0.111 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 12.89 | ??? | |||
| logS | -4.585 | ??? | |||
| logP | 3.711 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.771 | ??? | |||
| SAscore | 3.51 | ??? | |||
| SCscore | 3.729 | ??? | |||
| Fsp3 | 0.312 | ??? | |||
| NPscore | -0.548 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 2 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.702 | ??? | |||
| MDCK Permeability | 1.7e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | -- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 84.781% | ??? | |||
| VD | 4.642 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 26.096% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | ++ | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | ++ | ??? | |||
| Excretion | |||||
| CL | 1.346 | ??? | |||
| T1/2 | 0.214 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | - | ??? | |||
| DILI | - | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | + | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 2.099 | ??? | |||
| IGC50 | 1.653 | ??? | |||
| LC50FM | 5.529 | ??? | |||
| LC50DM | 9.839 | ??? | |||
| 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 | 4 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 1 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 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 | --- | ??? | |||
