Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(N(C)C(C)=O)c1I](/api/molecule.svg?smiles=CC%28%3DO%29Nc1c%28I%29c%28C%28%3DO%29N%5BC%40%40H%5D%28C%3DO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D%28O%29CO%29c%28I%29c%28N%28C%29C%28C%29%3DO%29c1I&width=600&height=600 "CC(=O)Nc1c(I)c(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(N(C)C(C)=O)c1I")
[C@H](O)CO)cc(C)c(C=O)c1I](/api/molecule.svg?smiles=CC%28%3DO%29Nc1c%28%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29CO%29cc%28C%29c%28C%3DO%29c1I&width=400&height=250)
| MolWeight | 393.01 |
| TPSA | 106.86 |
| logP | 0.31 |
| QED | 0.44 |
| SAscore | 3.82 |
| Similarity | 0.35 |
C2CCCC2)c1I](/api/molecule.svg?smiles=CC%28%3DO%29Nc1c%28C%29cc%28I%29c%28C%28%3DO%29N%5BC%40%40H%5D%28C%3DO%29C2CCCC2%29c1I&width=400&height=250)
| MolWeight | 553.96 |
| TPSA | 75.27 |
| logP | 2.95 |
| QED | 0.43 |
| SAscore | 3.54 |
| Similarity | 0.32 |
| MolWeight | 511.91 |
| TPSA | 75.27 |
| logP | 1.8 |
| QED | 0.48 |
| SAscore | 2.88 |
| Similarity | 0.29 |
[C@H]2CCOC2)c1I](/api/molecule.svg?smiles=CC%28%3DO%29Nc1c%28C%29c%28I%29cc%28C%28%3DO%29N%5BC%40%40H%5D%28C%3DO%29%5BC%40H%5D2CCOC2%29c1I&width=400&height=250)
| MolWeight | 555.94 |
| TPSA | 84.5 |
| logP | 2.54 |
| QED | 0.43 |
| SAscore | 4.05 |
| Similarity | 0.29 |
CO)cnc(C(=O)O)c1I](/api/molecule.svg?smiles=CC%28%3DO%29Nc1c%28%5BC%40%40H%5D%28C%29CO%29cnc%28C%28%3DO%29O%29c1I&width=400&height=250)
| MolWeight | 363.99 |
| TPSA | 99.52 |
| logP | 0.69 |
| QED | 0.7 |
| SAscore | 3.39 |
| Similarity | 0.28 |
[C@H](O)C=CC=C=S)C[IH]C(C)=C1](/api/molecule.svg?smiles=CC%28%3DO%29NC1%3DC%28I%29C%28C%28%3DO%29N%5BC%40%40H%5D%28C%3DO%29%5BC%40H%5D%28O%29C%3DCC%3DC%3DS%29C%5BIH%5DC%28C%29%3DC1&width=400&height=250)
| MolWeight | 601.92 |
| TPSA | 95.5 |
| logP | 0.8 |
| QED | 0.14 |
| SAscore | 5.68 |
| Similarity | 0.25 |
![CC(=O)Nc1c([C@H]2[CH]C2)cc(C)c(C=O)c1I](/api/molecule.svg?smiles=CC%28%3DO%29Nc1c%28%5BC%40H%5D2%5BCH%5DC2%29cc%28C%29c%28C%3DO%29c1I&width=400&height=250)
| MolWeight | 342.0 |
| TPSA | 46.17 |
| logP | 2.68 |
| QED | 0.68 |
| SAscore | 3.77 |
| Similarity | 0.22 |
| MolWeight | 308.93 |
| TPSA | 46.17 |
| logP | 2.43 |
| QED | 0.67 |
| SAscore | 2.99 |
| Similarity | 0.21 |
| MolWeight | 292.97 |
| TPSA | 63.99 |
| logP | 0.3 |
| QED | 0.65 |
| SAscore | 3.2 |
| Similarity | 0.2 |
| MolWeight | 334.96 |
| TPSA | 29.1 |
| logP | 3.69 |
| QED | 0.82 |
| SAscore | 2.41 |
| Similarity | 0.16 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 789.1 | ??? | |||
| Molecular Refractivity (MR) | 140.405 | ??? | |||
| Volume | 448 | ??? | |||
| Density | 1.761 | ??? | |||
| pKa | 5.56 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 8 | ??? | |||
| nHD | 6 | ??? | |||
| nRot | 9 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 14 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 10 | ??? | |||
| Flexibility | 0.9 | ??? | |||
| Stereo Centers | 4 | ??? | |||
| TPSA | 176.5 | ??? | |||
| logS | -1.62 | ??? | |||
| logP | -0.186 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.148 | ??? | |||
| SAscore | 4.493 | ??? | |||
| SCscore | 3.404 | ??? | |||
| Fsp3 | 0.444 | ??? | |||
| NPscore | 0.107 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 2 alert(s) | ??? | |||
| BMS Rule | 2 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | -0.073 | ??? | |||
| MDCK Permeability | -2.9e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | --- | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 34.516% | ??? | |||
| VD | 0.293 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 30.990% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 2.304 | ??? | |||
| T1/2 | 0.056 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | - | ??? | |||
| DILI | -- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.153 | ??? | |||
| IGC50 | 1.673 | ??? | |||
| LC50FM | 5.652 | ??? | |||
| LC50DM | 3.848 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 8 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 2 alert(s) | ??? | |||
| SureChEMBL Rule | 2 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | + | ??? | |||
| HIV inhibitor | --- | ??? | |||
