Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![C1=C(C2CC[Br+]C2)CCCC1](/api/molecule.svg?smiles=C1%3DC%28C2CC%5BBr%2B%5DC2%29CCCC1&width=600&height=600 "C1=C(C2CC[Br+]C2)CCCC1")
| MolWeight | 148.25 |
| TPSA | 0.0 |
| logP | 3.45 |
| QED | 0.53 |
| SAscore | 2.76 |
| Similarity | 0.35 |
![C[C@@]1(I)C(=O)O[C@@H]1C1=CCCCC1](/api/molecule.svg?smiles=C%5BC%40%40%5D1%28I%29C%28%3DO%29O%5BC%40%40H%5D1C1%3DCCCCC1&width=400&height=250)
| MolWeight | 292.12 |
| TPSA | 26.3 |
| logP | 2.61 |
| QED | 0.32 |
| SAscore | 4.22 |
| Similarity | 0.35 |
| MolWeight | 207.32 |
| TPSA | 32.59 |
| logP | 3.98 |
| QED | 0.54 |
| SAscore | 2.97 |
| Similarity | 0.33 |
| MolWeight | 204.36 |
| TPSA | 0.0 |
| logP | 4.85 |
| QED | 0.54 |
| SAscore | 3.31 |
| Similarity | 0.31 |
| MolWeight | 209.33 |
| TPSA | 29.1 |
| logP | 3.04 |
| QED | 0.74 |
| SAscore | 3.16 |
| Similarity | 0.29 |
| MolWeight | 192.35 |
| TPSA | 0.0 |
| logP | 4.85 |
| QED | 0.48 |
| SAscore | 4.38 |
| Similarity | 0.29 |
| MolWeight | 165.28 |
| TPSA | 3.24 |
| logP | 2.58 |
| QED | 0.57 |
| SAscore | 3.15 |
| Similarity | 0.29 |
| MolWeight | 192.3 |
| TPSA | 9.23 |
| logP | 3.3 |
| QED | 0.58 |
| SAscore | 4.21 |
| Similarity | 0.27 |
| MolWeight | 179.31 |
| TPSA | 26.02 |
| logP | 3.35 |
| QED | 0.66 |
| SAscore | 2.6 |
| Similarity | 0.27 |
| MolWeight | 232.37 |
| TPSA | 15.6 |
| logP | 3.39 |
| QED | 0.71 |
| SAscore | 2.96 |
| Similarity | 0.26 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 216.14 | ??? | |||
| Molecular Refractivity (MR) | 44.392 | ??? | |||
| Volume | 173 | ??? | |||
| Density | 1.249 | ??? | |||
| pKa | 8.937 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 0 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 1 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 1 | ??? | |||
| fChar | 1 | ??? | |||
| nRig | 11 | ??? | |||
| Flexibility | 0.091 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 0.0 | ??? | |||
| logS | -4.0 | ??? | |||
| logP | 2.592 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.467 | ??? | |||
| SAscore | 4.816 | ??? | |||
| SCscore | 2.911 | ??? | |||
| Fsp3 | 0.8 | ??? | |||
| NPscore | 0.65 | ??? | |||
| 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 | 1.694 | ??? | |||
| MDCK Permeability | -2.8e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 78.647% | ??? | |||
| VD | 2.278 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 68.307% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | -- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 2.617 | ??? | |||
| T1/2 | 0.031 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | ++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.388 | ??? | |||
| IGC50 | 1.85 | ??? | |||
| LC50FM | 4.388 | ??? | |||
| LC50DM | 9.971 | ??? | |||
| 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 | --- | ??? | |||
