Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![CC1CCC([Cl:1])C1.CC1CC[CH2:1]C[Cl+:1]C1](/api/molecule.svg?smiles=CC1CCC%28%5BCl%3A1%5D%29C1.CC1CC%5BCH2%3A1%5DC%5BCl%2B%3A1%5DC1&width=600&height=600 "CC1CCC([Cl:1])C1.CC1CC[CH2:1]C[Cl+:1]C1")
| MolWeight | 214.78 |
| TPSA | 0.0 |
| logP | 4.61 |
| QED | 0.56 |
| SAscore | 3.45 |
| Similarity | 0.44 |
| MolWeight | 257.85 |
| TPSA | 12.03 |
| logP | 4.06 |
| QED | 0.58 |
| SAscore | 4.26 |
| Similarity | 0.36 |
| MolWeight | 214.78 |
| TPSA | 0.0 |
| logP | 4.47 |
| QED | 0.57 |
| SAscore | 3.94 |
| Similarity | 0.35 |
| MolWeight | 208.39 |
| TPSA | 0.0 |
| logP | 5.17 |
| QED | 0.56 |
| SAscore | 2.68 |
| Similarity | 0.34 |
| MolWeight | 271.88 |
| TPSA | 12.03 |
| logP | 4.73 |
| QED | 0.56 |
| SAscore | 3.85 |
| Similarity | 0.34 |
| MolWeight | 271.83 |
| TPSA | 20.31 |
| logP | 3.68 |
| QED | 0.7 |
| SAscore | 3.35 |
| Similarity | 0.33 |
C[C@@H]2CCCC[C@H]2C#N)C1](/api/molecule.svg?smiles=CC1CCC%5BC%40%40H%5D%28NC%5BC%40H%5D%28C%29C%5BC%40%40H%5D2CCCC%5BC%40H%5D2C%23N%29C1&width=400&height=250)
| MolWeight | 276.47 |
| TPSA | 35.82 |
| logP | 4.51 |
| QED | 0.8 |
| SAscore | 3.96 |
| Similarity | 0.32 |
CC[C@H](CC2CCCCC2)C1](/api/molecule.svg?smiles=CN%3DC1C%5BC%40%40H%5D%28Cl%29CC%5BC%40H%5D%28CC2CCCCC2%29C1&width=400&height=250)
| MolWeight | 255.83 |
| TPSA | 12.36 |
| logP | 4.83 |
| QED | 0.49 |
| SAscore | 3.75 |
| Similarity | 0.32 |
![CC1(C)CCCC1[C@@H]1CCC(Cl)CC2(CCC2)C1](/api/molecule.svg?smiles=CC1%28C%29CCCC1%5BC%40%40H%5D1CCC%28Cl%29CC2%28CCC2%29C1&width=400&height=250)
| MolWeight | 268.87 |
| TPSA | 0.0 |
| logP | 5.78 |
| QED | 0.53 |
| SAscore | 4.36 |
| Similarity | 0.31 |
| MolWeight | 214.74 |
| TPSA | 17.07 |
| logP | 3.54 |
| QED | 0.56 |
| SAscore | 4.36 |
| Similarity | 0.31 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 252.25 | ??? | |||
| Molecular Refractivity (MR) | 65.405 | ??? | |||
| Volume | 158 | ??? | |||
| Density | 1.597 | ??? | |||
| pKa | 8.483 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 0 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 0 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 7 | ??? | |||
| nHet | 2 | ??? | |||
| fChar | 1 | ??? | |||
| nRig | 12 | ??? | |||
| Flexibility | 0.0 | ??? | |||
| Stereo Centers | 3 | ??? | |||
| TPSA | 0.0 | ??? | |||
| logS | -4.578 | ??? | |||
| logP | 4.305 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.564 | ??? | |||
| SAscore | 4.757 | ??? | |||
| SCscore | 3.158 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | 0.45 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 3 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.901 | ??? | |||
| MDCK Permeability | -1.9e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | - | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 94.688% | ??? | |||
| VD | 2.349 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 33.604% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | + | ??? | |||
| Excretion | |||||
| CL | 2.45 | ??? | |||
| T1/2 | 0.17 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | + | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 2.456 | ??? | |||
| IGC50 | 1.22 | ??? | |||
| LC50FM | 5.183 | ??? | |||
| LC50DM | 9.626 | ??? | |||
| 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 | 1 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 | --- | ??? | |||
