Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![O=S(=O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@](COS(=O)(=O)O)(OS(=O)(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28O%29OC%5BC%40H%5D1O%5BC%40%40H%5D%28O%5BC%40H%5D2%5BC%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40%5D%28COS%28%3DO%29%28%3DO%29O%29%28OS%28%3DO%29%28%3DO%29O%29O%5BC%40%40H%5D2COS%28%3DO%29%28%3DO%29O%29%5BC%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40H%5D1OS%28%3DO%29%28%3DO%29O&width=600&height=600 "O=S(=O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@](COS(=O)(=O)O)(OS(=O)(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O")
![CC(C)(C)O[C@@]12O[C@@H](OS(=O)(=O)O)C[C@H](COS(=O)(=O)O)O[C@H]1C[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O](/api/molecule.svg?smiles=CC%28C%29%28C%29O%5BC%40%40%5D12O%5BC%40%40H%5D%28OS%28%3DO%29%28%3DO%29O%29C%5BC%40H%5D%28COS%28%3DO%29%28%3DO%29O%29O%5BC%40H%5D1C%5BC%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40H%5D2OS%28%3DO%29%28%3DO%29O&width=400&height=250)
| MolWeight | 612.58 |
| TPSA | 282.09 |
| logP | -1.58 |
| QED | 0.2 |
| SAscore | 5.25 |
| Similarity | 0.34 |
![O=S(=O)(O)OC[C@@H]1O[C@H](COS(=O)(=O)c2sccc2-c2nn[nH]n2)[C@H](OS(=O)(=O)O)[C@H]1Oc1ccco1](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28O%29OC%5BC%40%40H%5D1O%5BC%40H%5D%28COS%28%3DO%29%28%3DO%29c2sccc2-c2nn%5BnH%5Dn2%29%5BC%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40H%5D1Oc1ccco1&width=400&height=250)
| MolWeight | 604.58 |
| TPSA | 256.63 |
| logP | -0.55 |
| QED | 0.17 |
| SAscore | 4.73 |
| Similarity | 0.26 |
![O=C1CC2CC([C@H]3O[C@H]([C@H](O)c4ccc(O)c(O)c4)[C@@H](OS(=O)(=O)O)[C@@]3(COS(=O)(=O)O)OS(=O)(=O)O)CC2C1](/api/molecule.svg?smiles=O%3DC1CC2CC%28%5BC%40H%5D3O%5BC%40H%5D%28%5BC%40H%5D%28O%29c4ccc%28O%29c%28O%29c4%29%5BC%40%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40%40%5D3%28COS%28%3DO%29%28%3DO%29O%29OS%28%3DO%29%28%3DO%29O%29CC2C1&width=400&height=250)
| MolWeight | 634.61 |
| TPSA | 277.79 |
| logP | -0.53 |
| QED | 0.14 |
| SAscore | 5.28 |
| Similarity | 0.26 |
![O=P(O)(O)C[C@H]1[C@H](O[C@H]2OC(COCCO)(S(=O)(=O)O)C(O)(c3ccccc3)C2OP(=O)(O)O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1OC1CC1](/api/molecule.svg?smiles=O%3DP%28O%29%28O%29C%5BC%40H%5D1%5BC%40H%5D%28O%5BC%40H%5D2OC%28COCCO%29%28S%28%3DO%29%28%3DO%29O%29C%28O%29%28c3ccccc3%29C2OP%28%3DO%29%28O%29O%29%5BC%40H%5D%28O%29%5BC%40%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40%40H%5D1OC1CC1&width=400&height=250)
| MolWeight | 760.58 |
| TPSA | 339.87 |
| logP | -2.41 |
| QED | 0.05 |
| SAscore | 5.65 |
| Similarity | 0.25 |
![O=S(=O)(O)Cc1c(Sc2ccccc2)oc2ccc(O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3O)cc12](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28O%29Cc1c%28Sc2ccccc2%29oc2ccc%28O%5BC%40%40H%5D3O%5BC%40H%5D%28COS%28%3DO%29%28%3DO%29O%29%5BC%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40H%5D3O%29cc12&width=400&height=250)
| MolWeight | 628.63 |
| TPSA | 233.4 |
| logP | 1.44 |
| QED | 0.22 |
| SAscore | 4.32 |
| Similarity | 0.25 |
![O=C(O)[C@H]1Cc2cc(O[C@@H]3[C@@H](OS(=O)(=O)O)[C@H](OCc4ccccc4)[C@@H](OCS(=O)(=O)O)[C@H]3OS(=O)(=O)O)ccc2S1(=O)=O](/api/molecule.svg?smiles=O%3DC%28O%29%5BC%40H%5D1Cc2cc%28O%5BC%40%40H%5D3%5BC%40%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40H%5D%28OCc4ccccc4%29%5BC%40%40H%5D%28OCS%28%3DO%29%28%3DO%29O%29%5BC%40H%5D3OS%28%3DO%29%28%3DO%29O%29ccc2S1%28%3DO%29%3DO&width=400&height=250)
| MolWeight | 704.68 |
| TPSA | 280.7 |
| logP | -0.58 |
| QED | 0.19 |
| SAscore | 4.9 |
| Similarity | 0.24 |
![O=C(O)C#Cc1cc(O[C@@H]2[C@@H](O)C(CO)(OS(=O)(=O)O)[C@@H]2O[C@H]2O[C@@H](CC(=O)O)[C@@H](CO)[C@H]2O)c(S(=O)(=O)O)s1](/api/molecule.svg?smiles=O%3DC%28O%29C%23Cc1cc%28O%5BC%40%40H%5D2%5BC%40%40H%5D%28O%29C%28CO%29%28OS%28%3DO%29%28%3DO%29O%29%5BC%40%40H%5D2O%5BC%40H%5D2O%5BC%40%40H%5D%28CC%28%3DO%29O%29%5BC%40%40H%5D%28CO%29%5BC%40H%5D2O%29c%28S%28%3DO%29%28%3DO%29O%29s1&width=400&height=250)
| MolWeight | 634.57 |
| TPSA | 301.18 |
| logP | -3.34 |
| QED | 0.09 |
| SAscore | 5.59 |
| Similarity | 0.23 |
![COS(=O)(=O)OS(=O)(=O)O[C@H]1OC[C@H](O[C@H]2OC(C)(C)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H]1Oc1ccc(CO)cc1](/api/molecule.svg?smiles=COS%28%3DO%29%28%3DO%29OS%28%3DO%29%28%3DO%29O%5BC%40H%5D1OC%5BC%40H%5D%28O%5BC%40H%5D2OC%28C%29%28C%29%5BC%40H%5D%28O%29%5BC%40%40H%5D%28OS%28%3DO%29%28%3DO%29O%29%5BC%40%40H%5D2O%29%5BC%40H%5D1Oc1ccc%28CO%29cc1&width=400&height=250)
| MolWeight | 640.62 |
| TPSA | 257.18 |
| logP | -2.12 |
| QED | 0.18 |
| SAscore | 5.13 |
| Similarity | 0.23 |
CC1=C2C(OS(=O)(=O)O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)OC2[C@H](O)[C@@H](OC2CCCC2)C1OS(=O)(=O)O](/api/molecule.svg?smiles=O%3D%5BSH%5D%28%3DO%29CC1%3DC2C%28OS%28%3DO%29%28%3DO%29O%29%3DC%28O%5BC%40%40H%5D3O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40%40H%5D3O%29OC2%5BC%40H%5D%28O%29%5BC%40%40H%5D%28OC2CCCC2%29C1OS%28%3DO%29%28%3DO%29O&width=400&height=250)
| MolWeight | 640.62 |
| TPSA | 279.18 |
| logP | -3.37 |
| QED | 0.09 |
| SAscore | 5.65 |
| Similarity | 0.23 |
![CC1=C(OC2[CH]CC(C)(C)O2)CC(O[C@@H]2OC(COS(=O)(=O)O)[C@@H](O)[C@@H]2O[S@](C)=O)=C1OS(=O)(=O)O](/api/molecule.svg?smiles=CC1%3DC%28OC2%5BCH%5DCC%28C%29%28C%29O2%29CC%28O%5BC%40%40H%5D2OC%28COS%28%3DO%29%28%3DO%29O%29%5BC%40%40H%5D%28O%29%5BC%40%40H%5D2O%5BS%40%5D%28C%29%3DO%29%3DC1OS%28%3DO%29%28%3DO%29O&width=400&height=250)
| MolWeight | 579.6 |
| TPSA | 210.65 |
| logP | 0.04 |
| QED | 0.28 |
| SAscore | 5.65 |
| Similarity | 0.22 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 982.81 | ??? | |||
| Molecular Refractivity (MR) | 151.96 | ??? | |||
| Volume | 633 | ??? | |||
| Density | 1.553 | ??? | |||
| pKa | 5.498 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 27 | ??? | |||
| nHD | 8 | ??? | |||
| nRot | 21 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 43 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 27 | ??? | |||
| Flexibility | 0.778 | ??? | |||
| Stereo Centers | 9 | ??? | |||
| TPSA | 536.49 | ??? | |||
| logS | -1.309 | ??? | |||
| logP | -6.779 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.05 | ??? | |||
| SAscore | 5.679 | ??? | |||
| SCscore | 2.975 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | 0.959 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | -0.708 | ??? | |||
| MDCK Permeability | -2.2e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | + | ??? | |||
| HIA | --- | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 37.618% | ??? | |||
| VD | 0.407 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 0.071% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 2.335 | ??? | |||
| T1/2 | 0.0 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | -- | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | --- | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.373 | ??? | |||
| IGC50 | 1.271 | ??? | |||
| LC50FM | 4.833 | ??? | |||
| LC50DM | 2.575 | ??? | |||
| 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 | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | ++ | ??? | |||
| HIV inhibitor | -- | ??? | |||
