Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer[O-])c1](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1&width=600&height=600 "O=C(O)Cc1cccc([N+](=O)[O-])c1")
[O-])c1](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28O%29c1OC%28O%29Cc1cccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1&width=400&height=250)
| MolWeight | 333.08 |
| TPSA | 130.13 |
| logP | 1.71 |
| QED | 0.4 |
| SAscore | 2.96 |
| Similarity | 0.49 |
[O-])c1)Cc1c(CC(=O)O)cccc1C(=O)O](/api/molecule.svg?smiles=CC%28Cc1cccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1%29Cc1c%28CC%28%3DO%29O%29cccc1C%28%3DO%29O&width=400&height=250)
| MolWeight | 357.12 |
| TPSA | 117.74 |
| logP | 2.82 |
| QED | 0.55 |
| SAscore | 2.79 |
| Similarity | 0.45 |
Oc2c(CC(=O)O)cccc2C(=O)O)c1](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28%5BN%2B%5D%28%5BO-%5D%29Oc2c%28CC%28%3DO%29O%29cccc2C%28%3DO%29O%29c1&width=400&height=250)
| MolWeight | 360.07 |
| TPSA | 150.09 |
| logP | 0.9 |
| QED | 0.6 |
| SAscore | 2.69 |
| Similarity | 0.41 |
[O-])c1OC(O)C1C=C1](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1OC%28O%29C1C%3DC1&width=400&height=250)
| MolWeight | 265.06 |
| TPSA | 109.9 |
| logP | 0.88 |
| QED | 0.34 |
| SAscore | 3.38 |
| Similarity | 0.41 |
[O-])c1-c1ccccc1](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1-c1ccccc1&width=400&height=250)
| MolWeight | 257.07 |
| TPSA | 80.44 |
| logP | 2.76 |
| QED | 0.67 |
| SAscore | 1.93 |
| Similarity | 0.4 |
[O-])c1OC1(O)C=CC=C1](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1OC1%28O%29C%3DCC%3DC1&width=400&height=250)
| MolWeight | 277.06 |
| TPSA | 109.9 |
| logP | 1.79 |
| QED | 0.48 |
| SAscore | 3.12 |
| Similarity | 0.38 |
[O-])c1O[N+]([O-])Cc1cccc(O)c1](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1O%5BN%2B%5D%28%5BO-%5D%29Cc1cccc%28O%29c1&width=400&height=250)
| MolWeight | 333.07 |
| TPSA | 138.86 |
| logP | 1.82 |
| QED | 0.58 |
| SAscore | 2.89 |
| Similarity | 0.38 |
[O-])c1O[N+]([O-])C1=CC=CC1](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c1O%5BN%2B%5D%28%5BO-%5D%29C1%3DCC%3DCC1&width=400&height=250)
| MolWeight | 291.06 |
| TPSA | 118.63 |
| logP | 1.52 |
| QED | 0.63 |
| SAscore | 3.36 |
| Similarity | 0.37 |
| MolWeight | 198.03 |
| TPSA | 74.6 |
| logP | 1.05 |
| QED | 0.76 |
| SAscore | 1.96 |
| Similarity | 0.36 |
O)c1OC1CC=CC=C1O](/api/molecule.svg?smiles=O%3DC%28O%29Cc1cccc%28%5BN%2B%5D%28%3DO%29O%29c1OC1CC%3DCC%3DC1O&width=400&height=250)
| MolWeight | 292.08 |
| TPSA | 107.07 |
| logP | 2.61 |
| QED | 0.72 |
| SAscore | 3.81 |
| Similarity | 0.31 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 181.15 | ??? | |||
| Molecular Refractivity (MR) | 44.436 | ??? | |||
| Volume | 153 | ??? | |||
| Density | 1.184 | ??? | |||
| pKa | 7.889 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 3 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 8 | ??? | |||
| Flexibility | 0.375 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 80.44 | ??? | |||
| logS | -1.485 | ??? | |||
| logP | 1.222 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.561 | ??? | |||
| SAscore | 1.714 | ??? | |||
| SCscore | 1.441 | ??? | |||
| Fsp3 | 0.125 | ??? | |||
| NPscore | -1.19 | ??? | |||
| 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 | 1.072 | ??? | |||
| MDCK Permeability | -1.9e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 70.189% | ??? | |||
| VD | 0.473 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 40.963% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | ++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 1.273 | ??? | |||
| T1/2 | 0.055 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | -- | ??? | |||
| Eye Corrosion | + | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.145 | ??? | |||
| IGC50 | -0.811 | ??? | |||
| LC50FM | 3.462 | ??? | |||
| LC50DM | 8.714 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
