Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![O=c1[nH]c(=O)c2[nH]cnc2[nH]1](/api/molecule.svg?smiles=O%3Dc1%5BnH%5Dc%28%3DO%29c2%5BnH%5Dcnc2%5BnH%5D1&width=600&height=600 "O=c1[nH]c(=O)c2[nH]cnc2[nH]1")
![O=c1[nH]c(=O)c2[nH]cnc2[nH]c1=O](/api/molecule.svg?smiles=O%3Dc1%5BnH%5Dc%28%3DO%29c2%5BnH%5Dcnc2%5BnH%5Dc1%3DO&width=400&height=250)
| MolWeight | 180.03 |
| TPSA | 111.47 |
| logP | -0.98 |
| QED | 0.42 |
| SAscore | 2.86 |
| Similarity | 0.68 |
![O=c1[nH]c(=O)c(=O)c2nc[nH]c2[nH]1](/api/molecule.svg?smiles=O%3Dc1%5BnH%5Dc%28%3DO%29c%28%3DO%29c2nc%5BnH%5Dc2%5BnH%5D1&width=400&height=250)
| MolWeight | 180.03 |
| TPSA | 111.47 |
| logP | -0.97 |
| QED | 0.42 |
| SAscore | 3.23 |
| Similarity | 0.52 |
![O=c1[nH]c(=O)[nH]c(=O)c(=O)[nH]1](/api/molecule.svg?smiles=O%3Dc1%5BnH%5Dc%28%3DO%29%5BnH%5Dc%28%3DO%29c%28%3DO%29%5BnH%5D1&width=400&height=250)
| MolWeight | 157.01 |
| TPSA | 115.65 |
| logP | -1.98 |
| QED | 0.35 |
| SAscore | 2.48 |
| Similarity | 0.4 |
![O=C1NC(=O)c2[nH]c(=O)[nH]c2Nc2nc[nH]c21](/api/molecule.svg?smiles=O%3DC1NC%28%3DO%29c2%5BnH%5Dc%28%3DO%29%5BnH%5Dc2Nc2nc%5BnH%5Dc21&width=400&height=250)
| MolWeight | 234.05 |
| TPSA | 135.53 |
| logP | -0.53 |
| QED | 0.37 |
| SAscore | 3.7 |
| Similarity | 0.36 |
![Cn1c(=O)[nH]c2[nH]cnc2c1=O](/api/molecule.svg?smiles=Cn1c%28%3DO%29%5BnH%5Dc2%5BnH%5Dcnc2c1%3DO&width=400&height=250)
| MolWeight | 166.05 |
| TPSA | 83.54 |
| logP | -0.17 |
| QED | 0.52 |
| SAscore | 3.08 |
| Similarity | 0.36 |
![Cc1[nH]c(=O)c2[nH]c(=O)[nH]c2c1-c1ccc2[nH]cnc2c1](/api/molecule.svg?smiles=Cc1%5BnH%5Dc%28%3DO%29c2%5BnH%5Dc%28%3DO%29%5BnH%5Dc2c1-c1ccc2%5BnH%5Dcnc2c1&width=400&height=250)
| MolWeight | 281.09 |
| TPSA | 110.19 |
| logP | 1.52 |
| QED | 0.42 |
| SAscore | 3.01 |
| Similarity | 0.36 |
![C=CNC(=O)c1[nH]cnc1-c1nc(=O)c2[nH]cnc2[nH]1](/api/molecule.svg?smiles=C%3DCNC%28%3DO%29c1%5BnH%5Dcnc1-c1nc%28%3DO%29c2%5BnH%5Dcnc2%5BnH%5D1&width=400&height=250)
| MolWeight | 271.08 |
| TPSA | 132.21 |
| logP | -0.05 |
| QED | 0.53 |
| SAscore | 3.53 |
| Similarity | 0.33 |
![C=C1NC(=O)c2[nH]cnc2C1=O](/api/molecule.svg?smiles=C%3DC1NC%28%3DO%29c2%5BnH%5Dcnc2C1%3DO&width=400&height=250)
| MolWeight | 163.04 |
| TPSA | 74.85 |
| logP | 0.02 |
| QED | 0.52 |
| SAscore | 3.64 |
| Similarity | 0.33 |
![Cc1[nH]c(=O)c2[nH]cnc2c1OC1C=C(F)c2[nH]c(=O)[nH]c2C(=O)N1](/api/molecule.svg?smiles=Cc1%5BnH%5Dc%28%3DO%29c2%5BnH%5Dcnc2c1OC1C%3DC%28F%29c2%5BnH%5Dc%28%3DO%29%5BnH%5Dc2C%28%3DO%29N1&width=400&height=250)
| MolWeight | 346.08 |
| TPSA | 148.52 |
| logP | -0.2 |
| QED | 0.44 |
| SAscore | 4.35 |
| Similarity | 0.33 |
![O=c1[nH]c2cc(C3=CNC3)c(=O)[nH]c(=O)c2[nH]1](/api/molecule.svg?smiles=O%3Dc1%5BnH%5Dc2cc%28C3%3DCNC3%29c%28%3DO%29%5BnH%5Dc%28%3DO%29c2%5BnH%5D1&width=400&height=250)
| MolWeight | 232.06 |
| TPSA | 110.61 |
| logP | -0.89 |
| QED | 0.5 |
| SAscore | 3.35 |
| Similarity | 0.32 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 152.11 | ??? | |||
| Molecular Refractivity (MR) | 37.335 | ??? | |||
| Volume | 116 | ??? | |||
| Density | 1.311 | ??? | |||
| pKa | 7.57 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 3 | ??? | |||
| nRot | 0 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 12 | ??? | |||
| Flexibility | 0.0 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 94.4 | ??? | |||
| logS | -3.318 | ??? | |||
| logP | -1.061 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.449 | ??? | |||
| SAscore | 2.856 | ??? | |||
| SCscore | 2.29 | ??? | |||
| Fsp3 | 0.0 | ??? | |||
| NPscore | -0.501 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| 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 | 0.354 | ??? | |||
| MDCK Permeability | -3.6e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 32.325% | ??? | |||
| VD | 0.432 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 67.281% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | ++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 0.984 | ??? | |||
| T1/2 | 0.001 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | + | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.231 | ??? | |||
| IGC50 | -0.74 | ??? | |||
| LC50FM | 2.589 | ??? | |||
| LC50DM | 8.917 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | - | ??? | |||
| HIV inhibitor | --- | ??? | |||
