Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![O=C(CCCP(=O)([O-])[O-])NO](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29NO&width=600&height=600 "O=C(CCCP(=O)([O-])[O-])NO")
![O=C(CCCP(=O)([O-])[O-])Nc1cccs1](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29Nc1cccs1&width=400&height=250)
| MolWeight | 247.01 |
| TPSA | 92.29 |
| logP | 0.24 |
| QED | 0.76 |
| SAscore | 3.33 |
| Similarity | 0.5 |
![O=C(CCCP(=O)([O-])[O-])Nc1ccc(S)cc1](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29Nc1ccc%28S%29cc1&width=400&height=250)
| MolWeight | 273.02 |
| TPSA | 92.29 |
| logP | 0.44 |
| QED | 0.61 |
| SAscore | 3.07 |
| Similarity | 0.45 |
![O=C(CCCP(=O)([O-])[O-])C[C@@H]1CCCO1](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29C%5BC%40%40H%5D1CCCO1&width=400&height=250)
| MolWeight | 234.07 |
| TPSA | 89.49 |
| logP | -0.6 |
| QED | 0.59 |
| SAscore | 3.91 |
| Similarity | 0.41 |
![O=C(CCCP(=O)([O-])[O-])NOOC(S)Cc1cc[nH]n1](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29NOOC%28S%29Cc1cc%5BnH%5Dn1&width=400&height=250)
| MolWeight | 323.04 |
| TPSA | 139.43 |
| logP | -1.04 |
| QED | 0.17 |
| SAscore | 5.07 |
| Similarity | 0.38 |
![CCC(OONC(=O)CCCP(=O)([O-])[O-])C1CC=CS1](/api/molecule.svg?smiles=CCC%28OONC%28%3DO%29CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29C1CC%3DCS1&width=400&height=250)
| MolWeight | 323.06 |
| TPSA | 110.75 |
| logP | 0.11 |
| QED | 0.37 |
| SAscore | 5.17 |
| Similarity | 0.38 |
![O=C(CCCP(=O)([O-])[O-])NOOC1CCC2PCCC12](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29NOOC1CCC2PCCC12&width=400&height=250)
| MolWeight | 323.07 |
| TPSA | 110.75 |
| logP | -0.31 |
| QED | 0.4 |
| SAscore | 5.86 |
| Similarity | 0.38 |
![O=C(CCCP(=O)([O-])[O-])CCC1C=C(Br)C=N1](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29CCC1C%3DC%28Br%29C%3DN1&width=400&height=250)
| MolWeight | 320.98 |
| TPSA | 92.62 |
| logP | -0.27 |
| QED | 0.65 |
| SAscore | 4.81 |
| Similarity | 0.37 |
![O=C(CCCP(=O)([O-])[O-])NOOC([O-])CCc1ccc[nH]1](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29NOOC%28%5BO-%5D%29CCc1ccc%5BnH%5D1&width=400&height=250)
| MolWeight | 319.07 |
| TPSA | 149.6 |
| logP | -1.32 |
| QED | 0.23 |
| SAscore | 4.77 |
| Similarity | 0.37 |
![O=C(CCCP(=O)([O-])[O-])NOOC(CCCP(=O)([O-])[O-])C1=CC=C1](/api/molecule.svg?smiles=O%3DC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29NOOC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29C1%3DCC%3DC1&width=400&height=250)
| MolWeight | 381.04 |
| TPSA | 173.94 |
| logP | -1.54 |
| QED | 0.23 |
| SAscore | 5.14 |
| Similarity | 0.33 |
![O=C(CC(F)(F)S)N1CC(CCCP(=O)([O-])[O-])C1](/api/molecule.svg?smiles=O%3DC%28CC%28F%29%28F%29S%29N1CC%28CCCP%28%3DO%29%28%5BO-%5D%29%5BO-%5D%29C1&width=400&height=250)
| MolWeight | 301.04 |
| TPSA | 83.5 |
| logP | 0.04 |
| QED | 0.55 |
| SAscore | 3.95 |
| Similarity | 0.32 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 181.02 | ??? | |||
| Molecular Refractivity (MR) | 31.64 | ??? | |||
| Volume | 147.24 | ??? | |||
| Density | 1.23 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 5 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 7 | ??? | |||
| fChar | -2 | ??? | |||
| nRig | 2 | ??? | |||
| Flexibility | 2.5 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 112.52 | ??? | |||
| logS | 0.281 | ??? | |||
| logP | -1.674 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.3 | ??? | |||
| SAscore | 3.76 | ??? | |||
| SCscore | 2.319 | ??? | |||
| Fsp3 | 0.75 | ??? | |||
| NPscore | -0.05 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 2 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | -0.723 | ??? | |||
| MDCK Permeability | -0.0 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | -- | ??? | |||
| F20% | - | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 11.798% | ??? | |||
| VD | 1.073 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 100.000% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 3.386 | ??? | |||
| T1/2 | 0.149 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | --- | ??? | |||
| DILI | - | ??? | |||
| AMES Toxicity | - | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | +++ | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.167 | ??? | |||
| IGC50 | -0.984 | ??? | |||
| LC50FM | 3.133 | ??? | |||
| LC50DM | 5.391 | ??? | |||
| 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 | 2 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 | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | -- | ??? | |||
| HIV inhibitor | --- | ??? | |||