Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![NC(=O)Cc1c[nH]c2ccccc12](/api/molecule.svg?smiles=NC%28%3DO%29Cc1c%5BnH%5Dc2ccccc12&width=600&height=600 "NC(=O)Cc1c[nH]c2ccccc12")
![NC(=O)Cc1c[nH]cccccc1OC(O)Cc1c[nH]c2ccccc12](/api/molecule.svg?smiles=NC%28%3DO%29Cc1c%5BnH%5Dcccccc1OC%28O%29Cc1c%5BnH%5Dc2ccccc12&width=400&height=250)
| MolWeight | 351.16 |
| TPSA | 104.13 |
| logP | 1.91 |
| QED | 0.51 |
| SAscore | 3.52 |
| Similarity | 0.47 |
![NC(=O)Cc1c[nH]cccccc1Cl](/api/molecule.svg?smiles=NC%28%3DO%29Cc1c%5BnH%5Dcccccc1Cl&width=400&height=250)
| MolWeight | 210.06 |
| TPSA | 58.88 |
| logP | 1.56 |
| QED | 0.77 |
| SAscore | 2.85 |
| Similarity | 0.46 |
![NC(=O)Cc1c[nH]cccccc1Oc1c[nH]c2ccccc2c1=O](/api/molecule.svg?smiles=NC%28%3DO%29Cc1c%5BnH%5Dcccccc1Oc1c%5BnH%5Dc2ccccc2c1%3DO&width=400&height=250)
| MolWeight | 335.13 |
| TPSA | 100.97 |
| logP | 1.9 |
| QED | 0.68 |
| SAscore | 3.02 |
| Similarity | 0.45 |
![NC(=O)Cc1c[nH]cccccc1N[C@H](O)c1c[nH]c2ccccc12](/api/molecule.svg?smiles=NC%28%3DO%29Cc1c%5BnH%5Dcccccc1N%5BC%40H%5D%28O%29c1c%5BnH%5Dc2ccccc12&width=400&height=250)
| MolWeight | 336.16 |
| TPSA | 106.93 |
| logP | 2.34 |
| QED | 0.46 |
| SAscore | 3.63 |
| Similarity | 0.45 |
| MolWeight | 212.09 |
| TPSA | 55.12 |
| logP | 1.39 |
| QED | 0.73 |
| SAscore | 3.64 |
| Similarity | 0.41 |
![NC(=O)Cc1c[nH]cccccc1-c1cc[nH]c1](/api/molecule.svg?smiles=NC%28%3DO%29Cc1c%5BnH%5Dcccccc1-c1cc%5BnH%5Dc1&width=400&height=250)
| MolWeight | 241.12 |
| TPSA | 74.67 |
| logP | 1.68 |
| QED | 0.76 |
| SAscore | 3.26 |
| Similarity | 0.41 |
![NC(=O)Cc1c[nH]cccccc1NC(=O)C[C@H](N)c1c[nH]c2ccccc12](/api/molecule.svg?smiles=NC%28%3DO%29Cc1c%5BnH%5Dcccccc1NC%28%3DO%29C%5BC%40H%5D%28N%29c1c%5BnH%5Dc2ccccc12&width=400&height=250)
| MolWeight | 377.19 |
| TPSA | 129.79 |
| logP | 1.92 |
| QED | 0.45 |
| SAscore | 3.51 |
| Similarity | 0.41 |
![NC(=O)Cc1c[nH]ccc2ccc1cc2](/api/molecule.svg?smiles=NC%28%3DO%29Cc1c%5BnH%5Dccc2ccc1cc2&width=400&height=250)
| MolWeight | 200.09 |
| TPSA | 58.88 |
| logP | 1.84 |
| QED | 0.65 |
| SAscore | 4.21 |
| Similarity | 0.4 |
![NC(=O)CC1=CNc2ccccc2C1NC(=O)Cc1c[nH]c2ccccc2c1=O](/api/molecule.svg?smiles=NC%28%3DO%29CC1%3DCNc2ccccc2C1NC%28%3DO%29Cc1c%5BnH%5Dc2ccccc2c1%3DO&width=400&height=250)
| MolWeight | 388.15 |
| TPSA | 117.08 |
| logP | 1.57 |
| QED | 0.54 |
| SAscore | 3.3 |
| Similarity | 0.4 |
![NC(=O)CC1=CNc2ccccc2N1C1[CH]C1](/api/molecule.svg?smiles=NC%28%3DO%29CC1%3DCNc2ccccc2N1C1%5BCH%5DC1&width=400&height=250)
| MolWeight | 228.11 |
| TPSA | 58.36 |
| logP | 1.39 |
| QED | 0.83 |
| SAscore | 3.73 |
| Similarity | 0.39 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 174.2 | ??? | |||
| Molecular Refractivity (MR) | 51.197 | ??? | |||
| Volume | 160 | ??? | |||
| Density | 1.089 | ??? | |||
| pKa | 6.365 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 1 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 3 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 11 | ??? | |||
| Flexibility | 0.182 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 58.88 | ??? | |||
| logS | -1.69 | ??? | |||
| logP | 1.196 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.706 | ??? | |||
| SAscore | 1.827 | ??? | |||
| SCscore | 2.086 | ??? | |||
| Fsp3 | 0.1 | ??? | |||
| NPscore | -0.554 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.248 | ??? | |||
| MDCK Permeability | -2.0e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | ++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 49.419% | ??? | |||
| VD | 2.396 | ??? | |||
| BBB Penetration | +++ | ??? | |||
| Fu | 47.591% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | - | ??? | |||
| CYP1A2 substrate | ++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | + | ??? | |||
| Excretion | |||||
| CL | 2.183 | ??? | |||
| T1/2 | 0.309 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.155 | ??? | |||
| IGC50 | -0.43 | ??? | |||
| LC50FM | 3.196 | ??? | |||
| LC50DM | 8.883 | ??? | |||
| 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 | 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 | --- | ??? | |||
