Back |Pangu Molecule OptimizerBack |Pangu Molecule OptimizerC(O)(O)CNC1CC1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CNC1CC1&width=600&height=600 "CCCC[C@H](N)C(O)(O)CNC1CC1")
C(O)(O)CN(C)C(=O)CNC1CC1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CN%28C%29C%28%3DO%29CNC1CC1&width=400&height=250)
| MolWeight | 273.21 |
| TPSA | 98.82 |
| logP | 0.08 |
| QED | 0.42 |
| SAscore | 3.42 |
| Similarity | 0.61 |
C(O)(O)CNC1CC12CCC2](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CNC1CC12CCC2&width=400&height=250)
| MolWeight | 242.2 |
| TPSA | 78.51 |
| logP | 1.28 |
| QED | 0.5 |
| SAscore | 4.59 |
| Similarity | 0.6 |
C(O)(O)CNC1CCCC(N=C(O)C(F)(F)F)CC1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CNC1CCCC%28N%3DC%28O%29C%28F%29%28F%29F%29CC1&width=400&height=250)
| MolWeight | 369.22 |
| TPSA | 111.1 |
| logP | 1.97 |
| QED | 0.19 |
| SAscore | 4.25 |
| Similarity | 0.55 |
C(O)(O)CNC1CCC(CN(C)c2ccccc2)CC1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CNC1CCC%28CN%28C%29c2ccccc2%29CC1&width=400&height=250)
| MolWeight | 363.29 |
| TPSA | 81.75 |
| logP | 2.04 |
| QED | 0.48 |
| SAscore | 3.18 |
| Similarity | 0.51 |
C(O)(O)CNC1CCC(NCC(O)(O)c2ccco2)CC1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CNC1CCC%28NCC%28O%29%28O%29c2ccco2%29CC1&width=400&height=250)
| MolWeight | 385.26 |
| TPSA | 144.14 |
| logP | -0.09 |
| QED | 0.27 |
| SAscore | 3.8 |
| Similarity | 0.49 |
C(O)(O)CNC1CCC(CN(C)C(=O)CN2CCCC2)CC1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CNC1CCC%28CN%28C%29C%28%3DO%29CN2CCCC2%29CC1&width=400&height=250)
| MolWeight | 398.33 |
| TPSA | 102.06 |
| logP | 1.19 |
| QED | 0.39 |
| SAscore | 3.29 |
| Similarity | 0.47 |
C(O)(O)CNCCC(F)(F)F](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CNCCC%28F%29%28F%29F&width=400&height=250)
| MolWeight | 258.16 |
| TPSA | 78.51 |
| logP | 0.68 |
| QED | 0.38 |
| SAscore | 3.53 |
| Similarity | 0.47 |
C(O)(O)CN1CCCC(NCC(O)(O)CC2CC2)CC1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29CN1CCCC%28NCC%28O%29%28O%29CC2CC2%29CC1&width=400&height=250)
| MolWeight | 373.29 |
| TPSA | 122.21 |
| logP | 0.72 |
| QED | 0.28 |
| SAscore | 3.95 |
| Similarity | 0.46 |
C(O)(O)C(O)(O)CNC1CCCC(C2CC2)C1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29C%28O%29%28O%29CNC1CCCC%28C2CC2%29C1&width=400&height=250)
| MolWeight | 330.25 |
| TPSA | 118.97 |
| logP | 1.2 |
| QED | 0.34 |
| SAscore | 4.05 |
| Similarity | 0.46 |
C(O)(O)C(O)(O)CN1CCC(N)CC1](/api/molecule.svg?smiles=CCCC%5BC%40H%5D%28N%29C%28O%29%28O%29C%28O%29%28O%29CN1CCC%28N%29CC1&width=400&height=250)
| MolWeight | 291.22 |
| TPSA | 136.2 |
| logP | -0.91 |
| QED | 0.31 |
| SAscore | 3.62 |
| Similarity | 0.41 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 202.3 | ??? | |||
| Molecular Refractivity (MR) | 55.694 | ??? | |||
| Volume | 210 | ??? | |||
| Density | 0.963 | ??? | |||
| pKa | 9.9 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 4 | ??? | |||
| nRot | 7 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 3 | ??? | |||
| nHet | 4 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 3 | ??? | |||
| Flexibility | 2.333 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 78.51 | ??? | |||
| logS | -1.564 | ??? | |||
| logP | -0.063 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.436 | ??? | |||
| SAscore | 3.4 | ??? | |||
| SCscore | 3.194 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | 0.16 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.171 | ??? | |||
| MDCK Permeability | -3.0e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 37.033% | ??? | |||
| VD | 1.688 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 96.488% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 0.998 | ??? | |||
| T1/2 | 0.003 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.092 | ??? | |||
| IGC50 | -0.176 | ??? | |||
| LC50FM | 4.04 | ??? | |||
| LC50DM | 9.832 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
