Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer[O-])cc1[N+](=O)[O-]](/api/molecule.svg?smiles=Cc1ccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29cc1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=600&height=600 "Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]")
[O-])ccn2)cc1[N+](=O)[O-]](/api/molecule.svg?smiles=Cc1ccc%28-c2cc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29ccn2%29cc1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 259.22 |
| TPSA | 99.17 |
| logP | 2.87 |
| QED | 0.62 |
| SAscore | 2.16 |
| Similarity | 0.59 |
[O-])cc1-c1ccc([N+](=O)[O-])cc1](/api/molecule.svg?smiles=Cc1ccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29cc1-c1ccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29cc1&width=400&height=250)
| MolWeight | 258.23 |
| TPSA | 86.28 |
| logP | 3.48 |
| QED | 0.62 |
| SAscore | 1.83 |
| Similarity | 0.51 |
[O-])ccc1[N+](=O)[O-]](/api/molecule.svg?smiles=Cc1ccccc1Nc1cc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29ccc1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 273.25 |
| TPSA | 98.31 |
| logP | 3.56 |
| QED | 0.68 |
| SAscore | 1.96 |
| Similarity | 0.51 |
[O-])cc1OCc1ccccc1[N+](=O)[O-]](/api/molecule.svg?smiles=Cc1ccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29cc1OCc1ccccc1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 288.26 |
| TPSA | 95.51 |
| logP | 3.39 |
| QED | 0.62 |
| SAscore | 1.96 |
| Similarity | 0.51 |
[O-]](/api/molecule.svg?smiles=Cc1ccc%28C2%28C%28%3DO%29O%29CC2%29cc1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 221.21 |
| TPSA | 80.44 |
| logP | 2.02 |
| QED | 0.62 |
| SAscore | 2.25 |
| Similarity | 0.46 |
[O-])C[C@H]1c1ccc(C)c([N+](=O)[O-])c1](/api/molecule.svg?smiles=CCN1CC%5BC%40%40H%5D%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29C%5BC%40H%5D1c1ccc%28C%29c%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1&width=400&height=250)
| MolWeight | 293.32 |
| TPSA | 89.52 |
| logP | 2.71 |
| QED | 0.63 |
| SAscore | 3.52 |
| Similarity | 0.44 |
[O-])cc1OC(=O)C1(O)CC1](/api/molecule.svg?smiles=Cc1ccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29cc1OC%28%3DO%29C1%28O%29CC1&width=400&height=250)
| MolWeight | 237.21 |
| TPSA | 89.67 |
| logP | 1.33 |
| QED | 0.37 |
| SAscore | 2.45 |
| Similarity | 0.44 |
[O-])cc1N1CCCS1(=O)=O](/api/molecule.svg?smiles=Cc1ccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29cc1N1CCCS1%28%3DO%29%3DO&width=400&height=250)
| MolWeight | 256.28 |
| TPSA | 80.52 |
| logP | 1.44 |
| QED | 0.59 |
| SAscore | 2.42 |
| Similarity | 0.43 |
[O-])cc1S(=O)(=O)N1CC(C)C1](/api/molecule.svg?smiles=Cc1ccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29cc1S%28%3DO%29%28%3DO%29N1CC%28C%29C1&width=400&height=250)
| MolWeight | 270.31 |
| TPSA | 80.52 |
| logP | 1.54 |
| QED | 0.62 |
| SAscore | 2.08 |
| Similarity | 0.42 |
[O-]](/api/molecule.svg?smiles=Cc1ccc%28-c2cccnc2%29cc1%5BN%2B%5D%28%3DO%29%5BO-%5D&width=400&height=250)
| MolWeight | 214.22 |
| TPSA | 56.03 |
| logP | 2.96 |
| QED | 0.57 |
| SAscore | 1.83 |
| Similarity | 0.41 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 182.13 | ??? | |||
| Molecular Refractivity (MR) | 44.488 | ??? | |||
| Volume | 150 | ??? | |||
| Density | 1.214 | ??? | |||
| pKa | 8.73 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 8 | ??? | |||
| Flexibility | 0.25 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 86.28 | ??? | |||
| logS | -3.232 | ??? | |||
| logP | 1.811 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.515 | ??? | |||
| SAscore | 1.849 | ??? | |||
| SCscore | 1.393 | ??? | |||
| Fsp3 | 0.143 | ??? | |||
| NPscore | -1.655 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.237 | ??? | |||
| MDCK Permeability | -1.8e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | + | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 85.194% | ??? | |||
| VD | 1.292 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 51.502% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | + | ??? | |||
| CYP1A2 substrate | -- | ??? | |||
| CYP2C9 inhibitor | - | ??? | |||
| CYP2C9 substrate | ++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | + | ??? | |||
| Excretion | |||||
| CL | 1.133 | ??? | |||
| T1/2 | 0.182 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | +++ | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.739 | ??? | |||
| IGC50 | 0.92 | ??? | |||
| LC50FM | 4.152 | ??? | |||
| LC50DM | 9.065 | ??? | |||
| 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 | 5 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 0 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 2 alert(s) | ??? | |||
| SureChEMBL Rule | 2 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
