Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![C1=[SH]Cc2[o+]cc3c(c2CC1)CCC3](/api/molecule.svg?smiles=C1%3D%5BSH%5DCc2%5Bo%2B%5Dcc3c%28c2CC1%29CCC3&width=600&height=600 "C1=[SH]Cc2[o+]cc3c(c2CC1)CCC3")
![C1=[O+]c2c3c(cc(-c4ccncc4)c2CC1)CCC3](/api/molecule.svg?smiles=C1%3D%5BO%2B%5Dc2c3c%28cc%28-c4ccncc4%29c2CC1%29CCC3&width=400&height=250)
| MolWeight | 250.32 |
| TPSA | 24.19 |
| logP | 3.63 |
| QED | 0.56 |
| SAscore | 3.36 |
| Similarity | 0.32 |
| MolWeight | 264.37 |
| TPSA | 17.07 |
| logP | 3.97 |
| QED | 0.81 |
| SAscore | 3.95 |
| Similarity | 0.31 |
![CC1CCCN2Cc3ccc4c(c3CC[C@@H]12)CCC4](/api/molecule.svg?smiles=CC1CCCN2Cc3ccc4c%28c3CC%5BC%40%40H%5D12%29CCC4&width=400&height=250)
| MolWeight | 255.4 |
| TPSA | 3.24 |
| logP | 3.72 |
| QED | 0.68 |
| SAscore | 3.21 |
| Similarity | 0.31 |
![C=C(C#N)CC1=[O+]c2c(CC)cc3c(c2CC1)CCC3](/api/molecule.svg?smiles=C%3DC%28C%23N%29CC1%3D%5BO%2B%5Dc2c%28CC%29cc3c%28c2CC1%29CCC3&width=400&height=250)
| MolWeight | 266.36 |
| TPSA | 35.09 |
| logP | 3.97 |
| QED | 0.6 |
| SAscore | 3.89 |
| Similarity | 0.29 |
| MolWeight | 224.35 |
| TPSA | 0.0 |
| logP | 4.27 |
| QED | 0.62 |
| SAscore | 4.14 |
| Similarity | 0.28 |
| MolWeight | 247.31 |
| TPSA | 44.08 |
| logP | 3.3 |
| QED | 0.45 |
| SAscore | 4.63 |
| Similarity | 0.27 |
| MolWeight | 259.37 |
| TPSA | 29.43 |
| logP | 3.2 |
| QED | 0.72 |
| SAscore | 3.38 |
| Similarity | 0.25 |
![CC[CH-]C1Cc2c(cc3c(c2OC)CCC3)C=[SH][C@H]1C](/api/molecule.svg?smiles=CC%5BCH-%5DC1Cc2c%28cc3c%28c2OC%29CCC3%29C%3D%5BSH%5D%5BC%40H%5D1C&width=400&height=250)
| MolWeight | 289.46 |
| TPSA | 9.23 |
| logP | 3.98 |
| QED | 0.5 |
| SAscore | 5.04 |
| Similarity | 0.25 |
| MolWeight | 269.34 |
| TPSA | 39.19 |
| logP | 3.17 |
| QED | 0.77 |
| SAscore | 3.68 |
| Similarity | 0.25 |
| MolWeight | 289.4 |
| TPSA | 46.17 |
| logP | 2.11 |
| QED | 0.93 |
| SAscore | 3.6 |
| Similarity | 0.23 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 207.32 | ??? | |||
| Molecular Refractivity (MR) | 62.215 | ??? | |||
| Volume | 190 | ??? | |||
| Density | 1.091 | ??? | |||
| pKa | 8.767 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 0 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 0 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 14 | ??? | |||
| nHet | 2 | ??? | |||
| fChar | 1 | ??? | |||
| nRig | 16 | ??? | |||
| Flexibility | 0.0 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 11.3 | ??? | |||
| logS | -4.694 | ??? | |||
| logP | 2.763 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.391 | ??? | |||
| SAscore | 4.902 | ??? | |||
| SCscore | 3.352 | ??? | |||
| Fsp3 | 0.5 | ??? | |||
| NPscore | 0.281 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.872 | ??? | |||
| MDCK Permeability | -3.4e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | - | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 77.094% | ??? | |||
| VD | 4.733 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 39.381% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 2.351 | ??? | |||
| T1/2 | 0.001 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | -- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | ++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.834 | ??? | |||
| IGC50 | 2.192 | ??? | |||
| LC50FM | 5.155 | ??? | |||
| LC50DM | 9.724 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 2 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
