Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer(O)N(CC)CC](/api/molecule.svg?smiles=CCO%5BP%40%40%5D%28%3DO%29%28O%29N%28CC%29CC&width=600&height=600 "CCO[P@@](=O)(O)N(CC)CC")
(O)N(CC)CCCCO](/api/molecule.svg?smiles=CCO%5BP%40%40%5D%28%3DO%29%28O%29N%28CC%29CCCCO&width=400&height=250)
| MolWeight | 225.11 |
| TPSA | 70.0 |
| logP | 0.46 |
| QED | 0.48 |
| SAscore | 3.5 |
| Similarity | 0.55 |
| MolWeight | 251.13 |
| TPSA | 59.0 |
| logP | 1.19 |
| QED | 0.73 |
| SAscore | 3.52 |
| Similarity | 0.47 |
(O)N(CC)Cc1ccc(OC)cc1](/api/molecule.svg?smiles=CCO%5BP%40%40%5D%28%3DO%29%28O%29N%28CC%29Cc1ccc%28OC%29cc1&width=400&height=250)
| MolWeight | 273.11 |
| TPSA | 59.0 |
| logP | 1.92 |
| QED | 0.77 |
| SAscore | 2.92 |
| Similarity | 0.45 |
| MolWeight | 276.1 |
| TPSA | 62.66 |
| logP | 1.65 |
| QED | 0.81 |
| SAscore | 3.75 |
| Similarity | 0.41 |
(O)N(CC)CCCCO[P@](=O)(O)n1cc(Cl)nn1](/api/molecule.svg?smiles=CCO%5BP%40%40%5D%28%3DO%29%28O%29N%28CC%29CCCCO%5BP%40%5D%28%3DO%29%28O%29n1cc%28Cl%29nn1&width=400&height=250)
| MolWeight | 390.06 |
| TPSA | 127.01 |
| logP | 1.02 |
| QED | 0.43 |
| SAscore | 4.59 |
| Similarity | 0.34 |
(CC)N(CC)CCCCO[P@@](=O)(O)N(CC)CCC1CCOC1](/api/molecule.svg?smiles=CCO%5BP%40%40%5D%28%3DO%29%28CC%29N%28CC%29CCCCO%5BP%40%40%5D%28%3DO%29%28O%29N%28CC%29CCC1CCOC1&width=400&height=250)
| MolWeight | 442.24 |
| TPSA | 88.54 |
| logP | 3.58 |
| QED | 0.28 |
| SAscore | 4.55 |
| Similarity | 0.33 |
| MolWeight | 465.14 |
| TPSA | 133.76 |
| logP | 0.08 |
| QED | 0.3 |
| SAscore | 3.69 |
| Similarity | 0.32 |
(O)N(CC)CCCCOP(=O)(O)N1CCS(=O)(=O)CC1](/api/molecule.svg?smiles=CCO%5BP%40%40%5D%28%3DO%29%28O%29N%28CC%29CCCCOP%28%3DO%29%28O%29N1CCS%28%3DO%29%28%3DO%29CC1&width=400&height=250)
| MolWeight | 422.1 |
| TPSA | 133.68 |
| logP | 0.21 |
| QED | 0.37 |
| SAscore | 4.41 |
| Similarity | 0.32 |
| MolWeight | 356.16 |
| TPSA | 79.31 |
| logP | 2.02 |
| QED | 0.7 |
| SAscore | 4.66 |
| Similarity | 0.26 |
(O)OCC)CC1CC](/api/molecule.svg?smiles=CCOC1%28O%29CC%28%3DO%29N%28CC%29CN%28%5BP%40%40%5D%28%3DO%29%28O%29OCC%29CC1CC&width=400&height=250)
| MolWeight | 352.18 |
| TPSA | 99.54 |
| logP | 0.95 |
| QED | 0.53 |
| SAscore | 4.68 |
| Similarity | 0.25 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 181.09 | ??? | |||
| Molecular Refractivity (MR) | 44.37 | ??? | |||
| Volume | 169.53 | ??? | |||
| Density | 1.07 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 2 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 1 | ??? | |||
| Flexibility | 5.0 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 49.77 | ??? | |||
| logS | 0.407 | ??? | |||
| logP | 0.536 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.65 | ??? | |||
| SAscore | 3.65 | ??? | |||
| SCscore | 2.114 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | -0.14 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.021 | ??? | |||
| MDCK Permeability | -0.0 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | - | ??? | |||
| Distribution | |||||
| PPB | 32.343% | ??? | |||
| VD | 0.827 | ??? | |||
| BBB Penetration | +++ | ??? | |||
| Fu | 95.501% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | +++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 2.275 | ??? | |||
| T1/2 | 0.178 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | +++ | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | +++ | ??? | |||
| Carcinogencity | -- | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.184 | ??? | |||
| IGC50 | -0.387 | ??? | |||
| LC50FM | 2.864 | ??? | |||
| LC50DM | 4.895 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||