Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O)[C@H](O)[C@H]1O](/api/molecule.svg?smiles=Nc1ncnc2c1ncn2%5BC%40%40H%5D1O%5BC%40%40H%5D%28CO%5BW%5D%28%3DO%29%28O%29O%29%5BC%40H%5D%28O%29%5BC%40H%5D1O&width=600&height=600 "Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O)[C@H](O)[C@H]1O")
![Nc1ncnc2c1ncn2[C@H]1O[C@@H](COc2ccccc2)[C@H](O)[C@H]1O](/api/molecule.svg?smiles=Nc1ncnc2c1ncn2%5BC%40H%5D1O%5BC%40%40H%5D%28COc2ccccc2%29%5BC%40H%5D%28O%29%5BC%40H%5D1O&width=400&height=250)
| MolWeight | 343.13 |
| TPSA | 128.54 |
| logP | 0.16 |
| QED | 0.61 |
| SAscore | 3.4 |
| Similarity | 0.61 |
![[CH]OC[C@H]1CO[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1](/api/molecule.svg?smiles=%5BCH%5DOC%5BC%40H%5D1CO%5BC%40%40H%5D%28O%29%5BC%40H%5D%28n2cnc3c%28N%29ncnc32%29O1&width=400&height=250)
| MolWeight | 279.1 |
| TPSA | 117.54 |
| logP | -1.24 |
| QED | 0.76 |
| SAscore | 4.35 |
| Similarity | 0.5 |
![Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CC(=O)O)CC[C@H]1O](/api/molecule.svg?smiles=Nc1ncnc2c1ncn2%5BC%40%40H%5D1O%5BC%40%40H%5D%28CC%28%3DO%29O%29CC%5BC%40H%5D1O&width=400&height=250)
| MolWeight | 293.11 |
| TPSA | 136.38 |
| logP | -0.76 |
| QED | 0.71 |
| SAscore | 3.62 |
| Similarity | 0.49 |
![CC1CC(n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O](/api/molecule.svg?smiles=CC1CC%28n2cnc3c%28N%29ncnc32%29O%5BC%40H%5D1COP%28%3DO%29%28O%29O&width=400&height=250)
| MolWeight | 329.09 |
| TPSA | 145.61 |
| logP | -0.35 |
| QED | 0.68 |
| SAscore | 3.84 |
| Similarity | 0.48 |
![CC[C@@H]1C[C@H]1n1cnc2c(N)ncnc21](/api/molecule.svg?smiles=CC%5BC%40%40H%5D1C%5BC%40H%5D1n1cnc2c%28N%29ncnc21&width=400&height=250)
| MolWeight | 203.12 |
| TPSA | 69.62 |
| logP | 1.38 |
| QED | 0.8 |
| SAscore | 3.39 |
| Similarity | 0.41 |
![Nc1ncnc2c1ncn2[C@H]1CN(C(=O)COC(F)F)CC1O](/api/molecule.svg?smiles=Nc1ncnc2c1ncn2%5BC%40H%5D1CN%28C%28%3DO%29COC%28F%29F%29CC1O&width=400&height=250)
| MolWeight | 328.11 |
| TPSA | 119.39 |
| logP | -0.29 |
| QED | 0.77 |
| SAscore | 3.65 |
| Similarity | 0.38 |
![Nc1ncnc2c1ncn2[C@@H]1COCC=CO1](/api/molecule.svg?smiles=Nc1ncnc2c1ncn2%5BC%40%40H%5D1COCC%3DCO1&width=400&height=250)
| MolWeight | 233.09 |
| TPSA | 88.08 |
| logP | -0.04 |
| QED | 0.77 |
| SAscore | 3.71 |
| Similarity | 0.36 |
C1CC1](/api/molecule.svg?smiles=Nc1ncnc2c1ncn2C%5BC%40%40H%5D%28O%29C1CC1&width=400&height=250)
| MolWeight | 219.11 |
| TPSA | 89.85 |
| logP | 0.22 |
| QED | 0.77 |
| SAscore | 3.06 |
| Similarity | 0.35 |
![Nc1ncnc2c1nc1n2[CH]O[C@@H](COC=O)CO[C@H]1O](/api/molecule.svg?smiles=Nc1ncnc2c1nc1n2%5BCH%5DO%5BC%40%40H%5D%28COC%3DO%29CO%5BC%40H%5D1O&width=400&height=250)
| MolWeight | 294.08 |
| TPSA | 134.61 |
| logP | -1.95 |
| QED | 0.68 |
| SAscore | 4.65 |
| Similarity | 0.32 |
![Nc1ncnc2c1ncn2[CH]O[C@@H](COC=O)C1CC1](/api/molecule.svg?smiles=Nc1ncnc2c1ncn2%5BCH%5DO%5BC%40%40H%5D%28COC%3DO%29C1CC1&width=400&height=250)
| MolWeight | 276.11 |
| TPSA | 105.15 |
| logP | 0.4 |
| QED | 0.73 |
| SAscore | 4.05 |
| Similarity | 0.32 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 500.09 | ??? | |||
| Molecular Refractivity (MR) | 66.735 | ??? | |||
| Volume | 277 | ??? | |||
| Density | 1.805 | ??? | |||
| pKa | 4.498 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 10 | ??? | |||
| nHD | 5 | ??? | |||
| nRot | 4 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 13 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 16 | ??? | |||
| Flexibility | 0.25 | ??? | |||
| Stereo Centers | 4 | ??? | |||
| TPSA | 186.07 | ??? | |||
| logS | -2.441 | ??? | |||
| logP | -2.727 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.294 | ??? | |||
| SAscore | 4.486 | ??? | |||
| SCscore | 2.91 | ??? | |||
| Fsp3 | 0.5 | ??? | |||
| NPscore | 0.923 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 1 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | -0.094 | ??? | |||
| MDCK Permeability | -6.3e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | --- | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 47.089% | ??? | |||
| VD | 1.455 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 17.615% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 0.99 | ??? | |||
| T1/2 | 0.188 | ??? | |||
| Toxicity | |||||
| hERG Blockers | -- | ??? | |||
| H-HT | -- | ??? | |||
| DILI | ++ | ??? | |||
| AMES Toxicity | -- | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | -- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.038 | ??? | |||
| IGC50 | 1.156 | ??? | |||
| LC50FM | 4.257 | ??? | |||
| LC50DM | 5.781 | ??? | |||
| 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 | 5 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 | --- | ??? | |||
