Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12](/api/molecule.svg?smiles=O%3DC%28O%29Cc1c2ccccc2n2c1%5BnH%5Dc%28%3DO%29c1ccccc12&width=600&height=600 "O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12")
![O=C(O)c1c2ccccc2n2c1[nH]c(=O)c1ccccc12](/api/molecule.svg?smiles=O%3DC%28O%29c1c2ccccc2n2c1%5BnH%5Dc%28%3DO%29c1ccccc12&width=400&height=250)
| MolWeight | 278.07 |
| TPSA | 74.57 |
| logP | 2.8 |
| QED | 0.56 |
| SAscore | 2.25 |
| Similarity | 0.78 |
![O=C(O)Cc1c2ccccc2[nH]c(=O)c2ccccc2n2c1[nH]c1ccccc12](/api/molecule.svg?smiles=O%3DC%28O%29Cc1c2ccccc2%5BnH%5Dc%28%3DO%29c2ccccc2n2c1%5BnH%5Dc1ccccc12&width=400&height=250)
| MolWeight | 383.13 |
| TPSA | 90.36 |
| logP | 3.71 |
| QED | 0.43 |
| SAscore | 2.87 |
| Similarity | 0.69 |
![CC=CC(=O)N=c1c2ccccc2c(=O)[nH]c2c(CC(=O)O)c3ccccc3n12](/api/molecule.svg?smiles=CC%3DCC%28%3DO%29N%3Dc1c2ccccc2c%28%3DO%29%5BnH%5Dc2c%28CC%28%3DO%29O%29c3ccccc3n12&width=400&height=250)
| MolWeight | 387.12 |
| TPSA | 104.0 |
| logP | 1.87 |
| QED | 0.53 |
| SAscore | 3.0 |
| Similarity | 0.67 |
![COC1c2ccccc2-c2c1c(=O)[nH]c1c(CC(=O)O)c3ccccc3n21](/api/molecule.svg?smiles=COC1c2ccccc2-c2c1c%28%3DO%29%5BnH%5Dc1c%28CC%28%3DO%29O%29c3ccccc3n21&width=400&height=250)
| MolWeight | 360.11 |
| TPSA | 83.8 |
| logP | 2.51 |
| QED | 0.59 |
| SAscore | 3.32 |
| Similarity | 0.65 |
![O=C(O)Cc1c2ccccc2n2c(=Nc3ccccc3)c3ccccc3c(=O)[nH]c12](/api/molecule.svg?smiles=O%3DC%28O%29Cc1c2ccccc2n2c%28%3DNc3ccccc3%29c3ccccc3c%28%3DO%29%5BnH%5Dc12&width=400&height=250)
| MolWeight | 395.13 |
| TPSA | 86.93 |
| logP | 3.74 |
| QED | 0.49 |
| SAscore | 2.69 |
| Similarity | 0.63 |
![O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)n2-c1ccccc1O](/api/molecule.svg?smiles=O%3DC%28O%29Cc1c2ccccc2n2c1%5BnH%5Dc%28%3DO%29n2-c1ccccc1O&width=400&height=250)
| MolWeight | 323.09 |
| TPSA | 99.73 |
| logP | 1.75 |
| QED | 0.54 |
| SAscore | 2.81 |
| Similarity | 0.62 |
![O=C(O)Cc1c2ccccc2n2ccc(=O)[nH]c12](/api/molecule.svg?smiles=O%3DC%28O%29Cc1c2ccccc2n2ccc%28%3DO%29%5BnH%5Dc12&width=400&height=250)
| MolWeight | 242.07 |
| TPSA | 74.57 |
| logP | 1.9 |
| QED | 0.71 |
| SAscore | 2.55 |
| Similarity | 0.56 |
| MolWeight | 344.12 |
| TPSA | 71.33 |
| logP | 3.03 |
| QED | 0.74 |
| SAscore | 2.81 |
| Similarity | 0.52 |
![O=C(O)Cc1c2n(c3ccccc13)-c1cc(=O)n([nH]1)-c1ccccc1C2](/api/molecule.svg?smiles=O%3DC%28O%29Cc1c2n%28c3ccccc13%29-c1cc%28%3DO%29n%28%5BnH%5D1%29-c1ccccc1C2&width=400&height=250)
| MolWeight | 345.11 |
| TPSA | 80.02 |
| logP | 2.15 |
| QED | 0.52 |
| SAscore | 3.97 |
| Similarity | 0.52 |
| MolWeight | 389.1 |
| TPSA | 108.71 |
| logP | 1.16 |
| QED | 0.53 |
| SAscore | 3.17 |
| Similarity | 0.48 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 292.29 | ??? | |||
| Molecular Refractivity (MR) | 84.37 | ??? | |||
| Volume | 245 | ??? | |||
| Density | 1.193 | ??? | |||
| pKa | 7.355 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 4 | ??? | |||
| MaxRing | 17 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 22 | ??? | |||
| Flexibility | 0.091 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 74.57 | ??? | |||
| logS | -3.476 | ??? | |||
| logP | 2.561 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.596 | ??? | |||
| SAscore | 2.354 | ??? | |||
| SCscore | 3.23 | ??? | |||
| Fsp3 | 0.059 | ??? | |||
| NPscore | -0.396 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.738 | ??? | |||
| MDCK Permeability | 1.7e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | ++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 90.312% | ??? | |||
| VD | 0.623 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 7.961% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | -- | ??? | |||
| CYP1A2 substrate | ++ | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 0.684 | ??? | |||
| T1/2 | 0.194 | ??? | |||
| Toxicity | |||||
| hERG Blockers | -- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | +++ | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | -- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.158 | ??? | |||
| IGC50 | 0.568 | ??? | |||
| LC50FM | 5.242 | ??? | |||
| LC50DM | 9.279 | ??? | |||
| 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 | 3 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 1 alert(s) | ??? | |||
| Skin Sensitization Rule | 0 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
