Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer(O)O)cnc(C)c1O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29C/N%3DC/c1c%28CO%5BPH%5D%28O%29%28O%29O%29cnc%28C%29c1O&width=600&height=600 "CCCCCCCCCC(=O)C/N=C/c1c(CO[PH](O)(O)O)cnc(C)c1O")
| MolWeight | 334.23 |
| TPSA | 82.78 |
| logP | 4.58 |
| QED | 0.45 |
| SAscore | 2.87 |
| Similarity | 0.78 |
(O)O)cnc(=O)n1C](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29C/N%3DC/c1c%28CO%5BPH%5D%28O%29%28O%29O%29cnc%28%3DO%29n1C&width=400&height=250)
| MolWeight | 417.2 |
| TPSA | 134.24 |
| logP | 1.47 |
| QED | 0.24 |
| SAscore | 3.93 |
| Similarity | 0.71 |
(O)O)cnc(C)c1CCc1nccs1](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29C/N%3DC/c1c%28CO%5BPH%5D%28O%29%28O%29O%29cnc%28C%29c1CCc1nccs1&width=400&height=250)
| MolWeight | 511.23 |
| TPSA | 125.13 |
| logP | 4.7 |
| QED | 0.16 |
| SAscore | 3.85 |
| Similarity | 0.7 |
(O)O)cnc2c(O)c(C)c(C)nc12](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29C/N%3DC/c1c%28CO%5BPH%5D%28%5BO-%5D%29%28O%29O%29cnc2c%28O%29c%28C%29c%28C%29nc12&width=400&height=250)
| MolWeight | 480.23 |
| TPSA | 148.19 |
| logP | 3.54 |
| QED | 0.21 |
| SAscore | 3.94 |
| Similarity | 0.68 |
(O)O)C1](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29C/N%3DC/C1%3DC%28CO%5BPH%5D%28O%29%28O%29O%29C1&width=400&height=250)
| MolWeight | 347.19 |
| TPSA | 99.35 |
| logP | 2.88 |
| QED | 0.25 |
| SAscore | 4.03 |
| Similarity | 0.64 |
(O)O)C=NC1C](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29C/N%3DC/C1%3DC%28CO%5BPH%5D%28O%29%28O%29O%29C%3DNC1C&width=400&height=250)
| MolWeight | 388.21 |
| TPSA | 111.71 |
| logP | 2.85 |
| QED | 0.24 |
| SAscore | 4.62 |
| Similarity | 0.64 |
(O)O)cnc(-c2ncc(C)o2)c1O](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29C/C%3DC/c1c%28CO%5BPH%5D%28O%29%28O%29O%29cnc%28-c2ncc%28C%29o2%29c1O&width=400&height=250)
| MolWeight | 482.22 |
| TPSA | 146.14 |
| logP | 4.82 |
| QED | 0.21 |
| SAscore | 3.88 |
| Similarity | 0.61 |
(O)O)cnc(C)c1-c1nn[nH]n1](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29C/C%3DN/c1c%28CO%5BPH%5D%28O%29%28O%29O%29cnc%28C%29c1-c1nn%5BnH%5Dn1&width=400&height=250)
| MolWeight | 468.23 |
| TPSA | 166.7 |
| logP | 3.29 |
| QED | 0.17 |
| SAscore | 3.95 |
| Similarity | 0.59 |
(O)O)=C1C](/api/molecule.svg?smiles=CCCCCCCCCC%28%3DO%29CC1%3DCC%28CO%5BPH%5D%28O%29%28O%29O%29%3DC1C&width=400&height=250)
| MolWeight | 346.19 |
| TPSA | 86.99 |
| logP | 3.89 |
| QED | 0.35 |
| SAscore | 3.79 |
| Similarity | 0.57 |
| MolWeight | 264.18 |
| TPSA | 62.02 |
| logP | 4.13 |
| QED | 0.46 |
| SAscore | 3.27 |
| Similarity | 0.52 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 416.46 | ??? | |||
| Molecular Refractivity (MR) | 110.477 | ??? | |||
| Volume | 388 | ??? | |||
| Density | 1.073 | ??? | |||
| pKa | 4.976 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 8 | ??? | |||
| nHD | 4 | ??? | |||
| nRot | 14 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 9 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 8 | ??? | |||
| Flexibility | 1.75 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 132.47 | ??? | |||
| logS | -3.779 | ??? | |||
| logP | 3.128 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.208 | ??? | |||
| SAscore | 3.733 | ??? | |||
| SCscore | 3.788 | ??? | |||
| Fsp3 | 0.632 | ??? | |||
| NPscore | 0.147 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | -0.243 | ??? | |||
| MDCK Permeability | 2.2e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | - | ??? | |||
| HIA | +++ | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 96.192% | ??? | |||
| VD | 0.887 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 32.792% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | -- | ??? | |||
| CYP1A2 substrate | -- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | ++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 0.622 | ??? | |||
| T1/2 | 0.42 | ??? | |||
| Toxicity | |||||
| hERG Blockers | + | ??? | |||
| H-HT | + | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | +++ | ??? | |||
| FDAMDD | + | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | -- | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.933 | ??? | |||
| IGC50 | 2.519 | ??? | |||
| LC50FM | 5.333 | ??? | |||
| LC50DM | 7.541 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 2 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
