Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![Nc1nc(=O)c2ncn(COCCO)c2[nH]1](/api/molecule.svg?smiles=Nc1nc%28%3DO%29c2ncn%28COCCO%29c2%5BnH%5D1&width=600&height=600 "Nc1nc(=O)c2ncn(COCCO)c2[nH]1")
| MolWeight | 236.09 |
| TPSA | 103.26 |
| logP | -0.66 |
| QED | 0.68 |
| SAscore | 2.8 |
| Similarity | 0.6 |
![Nc1nc(=O)c2ncn(COc3ccn(O)n3)c2[nH]1](/api/molecule.svg?smiles=Nc1nc%28%3DO%29c2ncn%28COc3ccn%28O%29n3%29c2%5BnH%5D1&width=400&height=250)
| MolWeight | 263.08 |
| TPSA | 136.87 |
| logP | -0.94 |
| QED | 0.52 |
| SAscore | 3.3 |
| Similarity | 0.55 |
![Nc1nc(=O)c2ncn(-c3ncn(COCCO)c3COCC(F)(F)F)c2[nH]1](/api/molecule.svg?smiles=Nc1nc%28%3DO%29c2ncn%28-c3ncn%28COCCO%29c3COCC%28F%29%28F%29F%29c2%5BnH%5D1&width=400&height=250)
| MolWeight | 403.12 |
| TPSA | 146.1 |
| logP | -0.03 |
| QED | 0.44 |
| SAscore | 3.37 |
| Similarity | 0.54 |
![Nc1nc(=O)c2ncn(COCCO)c2[nH]c(Nc2ccccc2)cs1](/api/molecule.svg?smiles=Nc1nc%28%3DO%29c2ncn%28COCCO%29c2%5BnH%5Dc%28Nc2ccccc2%29cs1&width=400&height=250)
| MolWeight | 374.12 |
| TPSA | 131.08 |
| logP | 1.14 |
| QED | 0.48 |
| SAscore | 3.34 |
| Similarity | 0.52 |
![Nc1nc(=O)c2ncn(COC/C=C\c3ccccc3)c2[nH]1](/api/molecule.svg?smiles=Nc1nc%28%3DO%29c2ncn%28COC/C%3DC%5Cc3ccccc3%29c2%5BnH%5D1&width=400&height=250)
| MolWeight | 297.12 |
| TPSA | 98.82 |
| logP | 0.67 |
| QED | 0.69 |
| SAscore | 2.62 |
| Similarity | 0.51 |
| MolWeight | 320.07 |
| TPSA | 103.26 |
| logP | 0.66 |
| QED | 0.7 |
| SAscore | 2.72 |
| Similarity | 0.49 |
| MolWeight | 331.07 |
| TPSA | 116.15 |
| logP | 0.6 |
| QED | 0.66 |
| SAscore | 3.43 |
| Similarity | 0.47 |
| MolWeight | 269.09 |
| TPSA | 114.76 |
| logP | -0.72 |
| QED | 0.64 |
| SAscore | 3.65 |
| Similarity | 0.46 |
| MolWeight | 312.12 |
| TPSA | 103.26 |
| logP | 0.6 |
| QED | 0.68 |
| SAscore | 2.65 |
| Similarity | 0.46 |
| MolWeight | 251.1 |
| TPSA | 115.09 |
| logP | -1.18 |
| QED | 0.66 |
| SAscore | 3.78 |
| Similarity | 0.45 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 225.21 | ??? | |||
| Molecular Refractivity (MR) | 55.599 | ??? | |||
| Volume | 187 | ??? | |||
| Density | 1.204 | ??? | |||
| pKa | 7.282 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 7 | ??? | |||
| nHD | 3 | ??? | |||
| nRot | 4 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 8 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 11 | ??? | |||
| Flexibility | 0.364 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 119.05 | ??? | |||
| logS | -1.955 | ??? | |||
| logP | -1.332 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.554 | ??? | |||
| SAscore | 2.727 | ??? | |||
| SCscore | 3.523 | ??? | |||
| Fsp3 | 0.375 | ??? | |||
| NPscore | -0.276 | ??? | |||
| 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 | 0.046 | ??? | |||
| MDCK Permeability | -2.8e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 17.023% | ??? | |||
| VD | 0.655 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 71.334% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 0.889 | ??? | |||
| T1/2 | 0.066 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | -- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.182 | ??? | |||
| IGC50 | -0.664 | ??? | |||
| LC50FM | 2.651 | ??? | |||
| LC50DM | 8.509 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | -- | ??? | |||
| HIV inhibitor | --- | ??? | |||
