Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1](/api/molecule.svg?smiles=Cc1cc2c%28OCC%28O%29CNC%28C%29C%29cccc2%5BnH%5D1&width=600&height=600 "Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1")
![Cc1cc2c(OCc3ccc(C)c(OCC(O)CNC(C)C)c3)cccc2[nH]1](/api/molecule.svg?smiles=Cc1cc2c%28OCc3ccc%28C%29c%28OCC%28O%29CNC%28C%29C%29c3%29cccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 382.23 |
| TPSA | 66.51 |
| logP | 4.33 |
| QED | 0.52 |
| SAscore | 2.79 |
| Similarity | 0.67 |
![Cc1cc2c(OCC(O)CNC3(C(=O)O)CC3)cccc2[nH]1](/api/molecule.svg?smiles=Cc1cc2c%28OCC%28O%29CNC3%28C%28%3DO%29O%29CC3%29cccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 304.14 |
| TPSA | 94.58 |
| logP | 1.18 |
| QED | 0.62 |
| SAscore | 3.03 |
| Similarity | 0.61 |
| MolWeight | 317.16 |
| TPSA | 78.79 |
| logP | 2.9 |
| QED | 0.73 |
| SAscore | 2.64 |
| Similarity | 0.59 |
![Cc1ccc(CNCC(O)COc2cccc3[nH]c(C)cc23)cc1](/api/molecule.svg?smiles=Cc1ccc%28CNCC%28O%29COc2cccc3%5BnH%5Dc%28C%29cc23%29cc1&width=400&height=250)
| MolWeight | 324.18 |
| TPSA | 57.28 |
| logP | 3.53 |
| QED | 0.62 |
| SAscore | 2.57 |
| Similarity | 0.56 |
![Cc1cc[nH]c1-n1c(C)cc2c(OCC(O)CNC(C)C)cccc21](/api/molecule.svg?smiles=Cc1cc%5BnH%5Dc1-n1c%28C%29cc2c%28OCC%28O%29CNC%28C%29C%29cccc21&width=400&height=250)
| MolWeight | 341.21 |
| TPSA | 62.21 |
| logP | 3.3 |
| QED | 0.62 |
| SAscore | 3.25 |
| Similarity | 0.56 |
![Cc1cc2c(OCC(O)CNC(C)(C)Cn3cccc3C)cccc2[nH]1](/api/molecule.svg?smiles=Cc1cc2c%28OCC%28O%29CNC%28C%29%28C%29Cn3cccc3C%29cccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 355.23 |
| TPSA | 62.21 |
| logP | 3.81 |
| QED | 0.58 |
| SAscore | 3.24 |
| Similarity | 0.56 |
![Cc1cc2c(OCC(O)CNC(C)C)cccc2nc1-c1nn[nH]n1](/api/molecule.svg?smiles=Cc1cc2c%28OCC%28O%29CNC%28C%29C%29cccc2nc1-c1nn%5BnH%5Dn1&width=400&height=250)
| MolWeight | 342.18 |
| TPSA | 108.84 |
| logP | 1.56 |
| QED | 0.6 |
| SAscore | 3.05 |
| Similarity | 0.55 |
| MolWeight | 316.22 |
| TPSA | 53.52 |
| logP | 3.96 |
| QED | 0.75 |
| SAscore | 3.47 |
| Similarity | 0.55 |
![Cc1cc2c(OCC(O)CN(C)CC(=O)NCCO)cccc2[nH]1](/api/molecule.svg?smiles=Cc1cc2c%28OCC%28O%29CN%28C%29CC%28%3DO%29NCCO%29cccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 335.18 |
| TPSA | 97.82 |
| logP | 0.34 |
| QED | 0.53 |
| SAscore | 2.89 |
| Similarity | 0.54 |
![Cc1cc2c(OCC(O)CNC(C)(C)CO)cccc2c(=O)[nH]1](/api/molecule.svg?smiles=Cc1cc2c%28OCC%28O%29CNC%28C%29%28C%29CO%29cccc2c%28%3DO%29%5BnH%5D1&width=400&height=250)
| MolWeight | 320.17 |
| TPSA | 94.58 |
| logP | 1.25 |
| QED | 0.61 |
| SAscore | 2.96 |
| Similarity | 0.53 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 262.17 | ??? | |||
| Molecular Refractivity (MR) | 77.68 | ??? | |||
| Volume | 279.91 | ??? | |||
| Density | 0.94 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 3 | ??? | |||
| nRot | 6 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 4 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 10 | ??? | |||
| Flexibility | 0.6 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 57.28 | ??? | |||
| logS | -3.318 | ??? | |||
| logP | 2.282 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.75 | ??? | |||
| SAscore | 2.72 | ??? | |||
| SCscore | 3.508 | ??? | |||
| Fsp3 | 0.47 | ??? | |||
| NPscore | -0.6 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.439 | ??? | |||
| MDCK Permeability | 0.0 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 75.673% | ??? | |||
| VD | 1.5 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 41.763% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | +++ | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | ++ | ??? | |||
| Excretion | |||||
| CL | 10.396 | ??? | |||
| T1/2 | 0.804 | ??? | |||
| Toxicity | |||||
| hERG Blockers | - | ??? | |||
| H-HT | +++ | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | --- | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.134 | ??? | |||
| IGC50 | 0.891 | ??? | |||
| LC50FM | 4.655 | ??? | |||
| LC50DM | 4.816 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||