Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer(CBr)CCOP(=O)(O)OP(=O)(O)O](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29OP%28%3DO%29%28O%29O&width=600&height=600 "C[C@@](O)(CBr)CCOP(=O)(O)OP(=O)(O)O")
(CBr)CCOP(=O)(O)O](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29O&width=400&height=250)
| MolWeight | 261.96 |
| TPSA | 86.99 |
| logP | -0.17 |
| QED | 0.5 |
| SAscore | 3.82 |
| Similarity | 0.67 |
(CBr)CCOP(=O)(O)OP(=O)(O)OC1CC1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29OP%28%3DO%29%28O%29OC1CC1&width=400&height=250)
| MolWeight | 381.96 |
| TPSA | 122.52 |
| logP | 0.42 |
| QED | 0.41 |
| SAscore | 4.28 |
| Similarity | 0.65 |
(CBr)CCOP(=O)(O)OP(=O)(O)c1ccccc1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29OP%28%3DO%29%28O%29c1ccccc1&width=400&height=250)
| MolWeight | 401.96 |
| TPSA | 113.29 |
| logP | 0.8 |
| QED | 0.45 |
| SAscore | 4.09 |
| Similarity | 0.57 |
(CBr)CCOP(=O)(O)Oc1ccco1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29Oc1ccco1&width=400&height=250)
| MolWeight | 327.97 |
| TPSA | 89.13 |
| logP | 0.83 |
| QED | 0.59 |
| SAscore | 4.24 |
| Similarity | 0.48 |
(CBr)CCOP(=O)(O)OC1=CC=CC1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29OC1%3DCC%3DCC1&width=400&height=250)
| MolWeight | 325.99 |
| TPSA | 75.99 |
| logP | 0.97 |
| QED | 0.55 |
| SAscore | 4.5 |
| Similarity | 0.48 |
(CBr)CCOP(=O)(O)C1=CC=C1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29C1%3DCC%3DC1&width=400&height=250)
| MolWeight | 295.98 |
| TPSA | 66.76 |
| logP | 0.91 |
| QED | 0.58 |
| SAscore | 4.61 |
| Similarity | 0.46 |
(CBr)CCOP(=O)(O)Oc1ncc([N+](=O)[O-])s1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29Oc1ncc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29s1&width=400&height=250)
| MolWeight | 389.93 |
| TPSA | 132.02 |
| logP | 0.75 |
| QED | 0.3 |
| SAscore | 4.39 |
| Similarity | 0.45 |
(CBr)CCOP(=O)(O)OC(=O)c1ccc(Oc2cccs2)cc1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP%28%3DO%29%28O%29OC%28%3DO%29c1ccc%28Oc2cccs2%29cc1&width=400&height=250)
| MolWeight | 463.97 |
| TPSA | 102.29 |
| logP | 3.19 |
| QED | 0.42 |
| SAscore | 3.76 |
| Similarity | 0.35 |
(CBr)CCO[PH]1(=O)=CC=CC1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCO%5BPH%5D1%28%3DO%29%3DCC%3DCC1&width=400&height=250)
| MolWeight | 282.0 |
| TPSA | 46.53 |
| logP | 0.62 |
| QED | 0.62 |
| SAscore | 5.62 |
| Similarity | 0.32 |
(CBr)CCOP1(=O)C=CC=CO1](/api/molecule.svg?smiles=C%5BC%40%40%5D%28O%29%28CBr%29CCOP1%28%3DO%29C%3DCC%3DCO1&width=400&height=250)
| MolWeight | 295.98 |
| TPSA | 55.76 |
| logP | 0.65 |
| QED | 0.63 |
| SAscore | 5.34 |
| Similarity | 0.31 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 343.0 | ??? | |||
| Molecular Refractivity (MR) | 57.941 | ??? | |||
| Volume | 227 | ??? | |||
| Density | 1.511 | ??? | |||
| pKa | 6.895 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 5 | ??? | |||
| nHD | 4 | ??? | |||
| nRot | 7 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 11 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 2 | ??? | |||
| Flexibility | 3.5 | ??? | |||
| Stereo Centers | 2 | ??? | |||
| TPSA | 133.52 | ??? | |||
| logS | -0.792 | ??? | |||
| logP | 0.749 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.393 | ??? | |||
| SAscore | 4.11 | ??? | |||
| SCscore | 2.576 | ??? | |||
| Fsp3 | 1.0 | ??? | |||
| NPscore | 1.267 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 2 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.018 | ??? | |||
| MDCK Permeability | 1.0e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | -- | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 56.992% | ??? | |||
| VD | 0.409 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 71.630% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 0.386 | ??? | |||
| T1/2 | 0.771 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | - | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | -- | ??? | |||
| Eye Irritation | - | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.432 | ??? | |||
| IGC50 | 1.927 | ??? | |||
| LC50FM | 4.408 | ??? | |||
| LC50DM | 8.196 | ??? | |||
| 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 | 4 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 1 alert(s) | ??? | |||
| Skin Sensitization Rule | 1 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 2 alert(s) | ??? | |||
| SureChEMBL Rule | 2 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
