Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N%5BC%40H%5D1CCNC1%3DO&width=600&height=600 "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O")
![CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC(=O)C1=O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N%5BC%40H%5D1CCNC%28%3DO%29C1%3DO&width=400&height=250)
| MolWeight | 324.2 |
| TPSA | 92.34 |
| logP | 1.45 |
| QED | 0.34 |
| SAscore | 3.04 |
| Similarity | 0.81 |
![CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=[SH]C](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N%5BC%40H%5D1CCNC1%3D%5BSH%5DC&width=400&height=250)
| MolWeight | 328.22 |
| TPSA | 58.2 |
| logP | 2.57 |
| QED | 0.24 |
| SAscore | 3.71 |
| Similarity | 0.78 |
![CCCCCCCCCC(=O)CC(=O)N[C@H]1CCC(=O)NC1=S](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N%5BC%40H%5D1CCC%28%3DO%29NC1%3DS&width=400&height=250)
| MolWeight | 340.18 |
| TPSA | 75.27 |
| logP | 2.59 |
| QED | 0.34 |
| SAscore | 3.13 |
| Similarity | 0.71 |
| MolWeight | 253.2 |
| TPSA | 46.17 |
| logP | 3.39 |
| QED | 0.45 |
| SAscore | 2.03 |
| Similarity | 0.7 |
![CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC(=O)[C@@H]1CC(=O)O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N%5BC%40H%5D1CCNC%28%3DO%29%5BC%40%40H%5D1CC%28%3DO%29O&width=400&height=250)
| MolWeight | 368.23 |
| TPSA | 112.57 |
| logP | 2.11 |
| QED | 0.34 |
| SAscore | 3.39 |
| Similarity | 0.7 |
![CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC(=O)C2=C1CCCC2](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N%5BC%40H%5D1CCNC%28%3DO%29C2%3DC1CCCC2&width=400&height=250)
| MolWeight | 376.27 |
| TPSA | 75.27 |
| logP | 3.63 |
| QED | 0.42 |
| SAscore | 3.32 |
| Similarity | 0.68 |
![CCCCCCCCCC(=O)CC(=O)N[C@H]1CCN[C@@H]1C(=O)O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N%5BC%40H%5D1CCN%5BC%40%40H%5D1C%28%3DO%29O&width=400&height=250)
| MolWeight | 326.22 |
| TPSA | 95.5 |
| logP | 1.7 |
| QED | 0.38 |
| SAscore | 3.3 |
| Similarity | 0.64 |
![CCCCCCCCCC(=O)Cc1ccccc1C(=O)N[C@H]1CCNC1=O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29Cc1ccccc1C%28%3DO%29N%5BC%40H%5D1CCNC1%3DO&width=400&height=250)
| MolWeight | 372.24 |
| TPSA | 75.27 |
| logP | 3.68 |
| QED | 0.55 |
| SAscore | 2.76 |
| Similarity | 0.64 |
![CCCCCCCCCC(=O)CC(=O)N1CCCC[C@H]1CCC(=O)N[C@H]1CCNC1=O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N1CCCC%5BC%40H%5D1CCC%28%3DO%29N%5BC%40H%5D1CCNC1%3DO&width=400&height=250)
| MolWeight | 435.31 |
| TPSA | 95.58 |
| logP | 3.2 |
| QED | 0.32 |
| SAscore | 3.36 |
| Similarity | 0.63 |
![CCCCCCCCCC(=O)CC(=O)N(C)CC(=O)N[C@H]1CCNCC1=O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC%28%3DO%29N%28C%29CC%28%3DO%29N%5BC%40H%5D1CCNCC1%3DO&width=400&height=250)
| MolWeight | 381.26 |
| TPSA | 95.58 |
| logP | 1.17 |
| QED | 0.37 |
| SAscore | 3.15 |
| Similarity | 0.61 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 296.41 | ??? | |||
| Molecular Refractivity (MR) | 81.791 | ??? | |||
| Volume | 300 | ??? | |||
| Density | 0.988 | ??? | |||
| pKa | 8.317 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 11 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 5 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 8 | ??? | |||
| Flexibility | 1.375 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 75.27 | ??? | |||
| logS | -2.445 | ??? | |||
| logP | 2.091 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.453 | ??? | |||
| SAscore | 2.83 | ??? | |||
| SCscore | 3.641 | ??? | |||
| Fsp3 | 0.812 | ??? | |||
| NPscore | 0.492 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.365 | ??? | |||
| MDCK Permeability | -3.8e-07 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | + | ??? | |||
| F30% | + | ??? | |||
| Distribution | |||||
| PPB | 67.973% | ??? | |||
| VD | 2.17 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 72.229% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | ++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 0.519 | ??? | |||
| T1/2 | 0.092 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.867 | ??? | |||
| IGC50 | 1.188 | ??? | |||
| LC50FM | 4.395 | ??? | |||
| LC50DM | 8.679 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
