Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29OC%5BC%40H%5D%28COP%28%3DO%29%28O%29OCC%5BN%2B%5D%28C%29%28C%29C%29OC%28%3DO%29CCCCCCCCCCC&width=600&height=600 "CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC")
COP(=O)(O)OCC[N+](C)(C)C](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29OC%5BC%40H%5D%28CO%29COP%28%3DO%29%28O%29OCC%5BN%2B%5D%28C%29%28C%29C&width=400&height=250)
| MolWeight | 454.29 |
| TPSA | 102.29 |
| logP | 3.88 |
| QED | 0.12 |
| SAscore | 3.52 |
| Similarity | 0.59 |
OC(=O)CCO](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29OC%5BC%40H%5D%28CN1CCCC1%29OC%28%3DO%29CCO&width=400&height=250)
| MolWeight | 399.3 |
| TPSA | 76.07 |
| logP | 4.94 |
| QED | 0.3 |
| SAscore | 2.82 |
| Similarity | 0.42 |
C[N+](C)(C)C](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29O%5BC%40H%5D%28COC1CC1%29C%5BN%2B%5D%28C%29%28C%29C&width=400&height=250)
| MolWeight | 356.32 |
| TPSA | 35.53 |
| logP | 5.27 |
| QED | 0.23 |
| SAscore | 3.02 |
| Similarity | 0.41 |
C1OCCO1](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29OC%5BC%40%40H%5D%28NCCCC%29C1OCCO1&width=400&height=250)
| MolWeight | 371.3 |
| TPSA | 56.79 |
| logP | 5.74 |
| QED | 0.3 |
| SAscore | 3.09 |
| Similarity | 0.36 |
OC(=O)CN1CCNCC1=O](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29OC%5BC%40%40H%5D%28C%29OC%28%3DO%29CN1CCNCC1%3DO&width=400&height=250)
| MolWeight | 398.28 |
| TPSA | 84.94 |
| logP | 3.28 |
| QED | 0.34 |
| SAscore | 2.98 |
| Similarity | 0.36 |
=O)COC(=O)C1CCOCC1](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29O%5BC%40H%5D%28CNC%28C%29%3DO%29COC%28%3DO%29C1CCOCC1&width=400&height=250)
| MolWeight | 427.29 |
| TPSA | 90.93 |
| logP | 4.26 |
| QED | 0.3 |
| SAscore | 2.94 |
| Similarity | 0.36 |
CO[PH]1(=O)(O)NCCO1](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29OC%5BC%40H%5D%28O%29CO%5BPH%5D1%28%3DO%29%28O%29NCCO1&width=400&height=250)
| MolWeight | 397.22 |
| TPSA | 114.32 |
| logP | 2.37 |
| QED | 0.22 |
| SAscore | 4.06 |
| Similarity | 0.34 |
OC(=O)C1CCCCO1](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29OC%5BC%40H%5D%28CNC1CC1%29OC%28%3DO%29C1CCCCO1&width=400&height=250)
| MolWeight | 425.31 |
| TPSA | 73.86 |
| logP | 5.62 |
| QED | 0.27 |
| SAscore | 3.26 |
| Similarity | 0.34 |
C[C@@H]1C[CH]CC(=O)N1](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29O%5BC%40H%5D%28CO%29C%5BC%40%40H%5D1C%5BCH%5DCC%28%3DO%29N1&width=400&height=250)
| MolWeight | 354.26 |
| TPSA | 75.63 |
| logP | 4.12 |
| QED | 0.37 |
| SAscore | 3.68 |
| Similarity | 0.32 |
C1COCCS1](/api/molecule.svg?smiles=CCCCCCCCCCCC%28%3DO%29OC%5BC%40H%5D%28C%29C1COCCS1&width=400&height=250)
| MolWeight | 344.24 |
| TPSA | 35.53 |
| logP | 5.78 |
| QED | 0.34 |
| SAscore | 3.45 |
| Similarity | 0.32 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 622.84 | ??? | |||
| Molecular Refractivity (MR) | 169.156 | ??? | |||
| Volume | None | ??? | |||
| Density | None | ??? | |||
| pKa | 4.878 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 7 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 30 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 10 | ??? | |||
| fChar | 1 | ??? | |||
| nRig | 3 | ??? | |||
| Flexibility | 10.0 | ??? | |||
| Stereo Centers | 2 | ??? | |||
| TPSA | 108.36 | ??? | |||
| logS | -3.227 | ??? | |||
| logP | 8.123 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.037 | ??? | |||
| SAscore | 3.605 | ??? | |||
| SCscore | 4.553 | ??? | |||
| Fsp3 | 0.938 | ??? | |||
| NPscore | 0.78 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| 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 | 0.031 | ??? | |||
| MDCK Permeability | -1.1e-05 | ??? | |||
| Pgp-inhibitor | +++ | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | --- | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 90.963% | ??? | |||
| VD | 0.185 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 0.000% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.573 | ??? | |||
| T1/2 | 1.0 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | - | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | + | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | --- | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.143 | ??? | |||
| IGC50 | 2.671 | ??? | |||
| LC50FM | 5.58 | ??? | |||
| LC50DM | 5.273 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | -- | ??? | |||
| HIV inhibitor | --- | ??? | |||
