Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1](/api/molecule.svg?smiles=COC%28%3DO%29Nc1nc2cc%28C%28%3DO%29C3CC3%29ccc2%5BnH%5D1&width=600&height=600 "COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1")
![COC(=O)Nc1nc2cc(C(=O)NC3CC3)ccc2[nH]1](/api/molecule.svg?smiles=COC%28%3DO%29Nc1nc2cc%28C%28%3DO%29NC3CC3%29ccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 274.11 |
| TPSA | 96.11 |
| logP | 1.8 |
| QED | 0.79 |
| SAscore | 2.16 |
| Similarity | 0.76 |
![COC(=O)Nc1nc2cc(C(=O)C3CCCC=C(C#N)C3)ccc2[nH]1](/api/molecule.svg?smiles=COC%28%3DO%29Nc1nc2cc%28C%28%3DO%29C3CCCC%3DC%28C%23N%29C3%29ccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 338.14 |
| TPSA | 107.87 |
| logP | 3.06 |
| QED | 0.83 |
| SAscore | 3.3 |
| Similarity | 0.68 |
![C=C1C=CC1C(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1](/api/molecule.svg?smiles=C%3DC1C%3DCC1C%28%3DO%29c1ccc2%5BnH%5Dc%28NC%28%3DO%29OC%29nc2c1&width=400&height=250)
| MolWeight | 283.1 |
| TPSA | 84.08 |
| logP | 2.4 |
| QED | 0.85 |
| SAscore | 3.41 |
| Similarity | 0.67 |
| MolWeight | 276.06 |
| TPSA | 68.29 |
| logP | 2.83 |
| QED | 0.87 |
| SAscore | 2.17 |
| Similarity | 0.66 |
![CCCCN(C(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1)C(=O)C1CC1](/api/molecule.svg?smiles=CCCCN%28C%28%3DO%29c1ccc2%5BnH%5Dc%28NC%28%3DO%29OC%29nc2c1%29C%28%3DO%29C1CC1&width=400&height=250)
| MolWeight | 358.16 |
| TPSA | 104.39 |
| logP | 3.18 |
| QED | 0.77 |
| SAscore | 2.58 |
| Similarity | 0.64 |
![COC(=O)Nc1nc2cc(C(=O)C3C=C(C(=O)OC)CCC3)ccc2[nH]1](/api/molecule.svg?smiles=COC%28%3DO%29Nc1nc2cc%28C%28%3DO%29C3C%3DC%28C%28%3DO%29OC%29CCC3%29ccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 357.13 |
| TPSA | 110.38 |
| logP | 2.78 |
| QED | 0.64 |
| SAscore | 3.31 |
| Similarity | 0.62 |
![COC(=O)Nc1nc2cc(C(=O)N3CCC(C(=O)CO)CC3)ccc2[nH]1](/api/molecule.svg?smiles=COC%28%3DO%29Nc1nc2cc%28C%28%3DO%29N3CCC%28C%28%3DO%29CO%29CC3%29ccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 360.14 |
| TPSA | 124.62 |
| logP | 1.4 |
| QED | 0.75 |
| SAscore | 2.46 |
| Similarity | 0.62 |
![COC(=O)Nc1nc2cc(C(=O)C3CC(C)C3)ccc2[nH]c1=O](/api/molecule.svg?smiles=COC%28%3DO%29Nc1nc2cc%28C%28%3DO%29C3CC%28C%29C3%29ccc2%5BnH%5Dc1%3DO&width=400&height=250)
| MolWeight | 315.12 |
| TPSA | 101.15 |
| logP | 1.87 |
| QED | 0.85 |
| SAscore | 2.57 |
| Similarity | 0.61 |
![COC(=O)Nc1nc2cc(C(=O)c3cccc(C4CC4)c3)ccc2[nH]1](/api/molecule.svg?smiles=COC%28%3DO%29Nc1nc2cc%28C%28%3DO%29c3cccc%28C4CC4%29c3%29ccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 335.13 |
| TPSA | 84.08 |
| logP | 3.73 |
| QED | 0.71 |
| SAscore | 2.31 |
| Similarity | 0.61 |
![COC(=O)Nc1nc2cc(C(=O)C3CC3)cc(NC(C)=O)c2[nH]1](/api/molecule.svg?smiles=COC%28%3DO%29Nc1nc2cc%28C%28%3DO%29C3CC3%29cc%28NC%28C%29%3DO%29c2%5BnH%5D1&width=400&height=250)
| MolWeight | 316.12 |
| TPSA | 113.18 |
| logP | 1.21 |
| QED | 0.75 |
| SAscore | 2.62 |
| Similarity | 0.59 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 259.26 | ??? | |||
| Molecular Refractivity (MR) | 69.176 | ??? | |||
| Volume | 228 | ??? | |||
| Density | 1.137 | ??? | |||
| pKa | 5.768 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 3 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 15 | ??? | |||
| Flexibility | 0.2 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 84.08 | ??? | |||
| logS | -3.641 | ??? | |||
| logP | 2.334 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.828 | ??? | |||
| SAscore | 2.286 | ??? | |||
| SCscore | 3.328 | ??? | |||
| Fsp3 | 0.308 | ??? | |||
| NPscore | -1.048 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| 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 | 1.376 | ??? | |||
| MDCK Permeability | 1.6e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 71.172% | ??? | |||
| VD | 0.971 | ??? | |||
| BBB Penetration | +++ | ??? | |||
| Fu | 41.318% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | +++ | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | + | ??? | |||
| Excretion | |||||
| CL | 1.405 | ??? | |||
| T1/2 | 0.638 | ??? | |||
| Toxicity | |||||
| hERG Blockers | -- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | + | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | -- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.602 | ??? | |||
| IGC50 | 1.162 | ??? | |||
| LC50FM | 4.213 | ??? | |||
| LC50DM | 9.171 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| Genotoxic Carcinogenicity Rule | 2 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 6 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 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 | --- | ??? | |||
