Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![O=C(NCCS)c1cc2cc(F)ccc2[nH]1](/api/molecule.svg?smiles=O%3DC%28NCCS%29c1cc2cc%28F%29ccc2%5BnH%5D1&width=600&height=600 "O=C(NCCS)c1cc2cc(F)ccc2[nH]1")
![O=C(NCCS)c1cc2cc(F)ccc2[nH]c1=O](/api/molecule.svg?smiles=O%3DC%28NCCS%29c1cc2cc%28F%29ccc2%5BnH%5Dc1%3DO&width=400&height=250)
| MolWeight | 266.05 |
| TPSA | 61.96 |
| logP | 1.52 |
| QED | 0.73 |
| SAscore | 2.27 |
| Similarity | 0.73 |
| MolWeight | 255.02 |
| TPSA | 29.1 |
| logP | 2.85 |
| QED | 0.81 |
| SAscore | 2.34 |
| Similarity | 0.61 |
| MolWeight | 251.05 |
| TPSA | 54.88 |
| logP | 1.37 |
| QED | 0.81 |
| SAscore | 2.49 |
| Similarity | 0.58 |
![O=C(NCCS)[C@@H]1CCCCN1C(=O)c1cc2cc(F)ccc2[nH]1](/api/molecule.svg?smiles=O%3DC%28NCCS%29%5BC%40%40H%5D1CCCCN1C%28%3DO%29c1cc2cc%28F%29ccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 349.13 |
| TPSA | 65.2 |
| logP | 1.9 |
| QED | 0.74 |
| SAscore | 2.86 |
| Similarity | 0.57 |
[O-])c2[nH]1](/api/molecule.svg?smiles=O%3DC%28NCCS%29c1cc2cc%28F%29cc%28%5BN%2B%5D%28%3DO%29%5BO-%5D%29c2%5BnH%5D1&width=400&height=250)
| MolWeight | 283.04 |
| TPSA | 88.03 |
| logP | 1.86 |
| QED | 0.45 |
| SAscore | 2.69 |
| Similarity | 0.56 |
| MolWeight | 267.05 |
| TPSA | 29.1 |
| logP | 2.89 |
| QED | 0.82 |
| SAscore | 2.27 |
| Similarity | 0.56 |
![O=C(N=c1[nH]c2ccc(F)cc2cc1C(=O)NCCS)c1cc(F)cs1](/api/molecule.svg?smiles=O%3DC%28N%3Dc1%5BnH%5Dc2ccc%28F%29cc2cc1C%28%3DO%29NCCS%29c1cc%28F%29cs1&width=400&height=250)
| MolWeight | 393.04 |
| TPSA | 74.32 |
| logP | 2.44 |
| QED | 0.6 |
| SAscore | 3.23 |
| Similarity | 0.51 |
![O=C(NCCS)C(=O)N1CCC(c2cc3cc(F)ccc3[nH]2)CC1](/api/molecule.svg?smiles=O%3DC%28NCCS%29C%28%3DO%29N1CCC%28c2cc3cc%28F%29ccc3%5BnH%5D2%29CC1&width=400&height=250)
| MolWeight | 349.13 |
| TPSA | 65.2 |
| logP | 1.43 |
| QED | 0.59 |
| SAscore | 2.66 |
| Similarity | 0.51 |
![O=C(NCCS)c1cc2cc(F)ccc2n1-c1cc2cc(F)ccc2[nH]1](/api/molecule.svg?smiles=O%3DC%28NCCS%29c1cc2cc%28F%29ccc2n1-c1cc2cc%28F%29ccc2%5BnH%5D1&width=400&height=250)
| MolWeight | 371.09 |
| TPSA | 49.82 |
| logP | 3.57 |
| QED | 0.47 |
| SAscore | 2.82 |
| Similarity | 0.51 |
| MolWeight | 314.95 |
| TPSA | 75.63 |
| logP | 1.75 |
| QED | 0.9 |
| SAscore | 2.88 |
| Similarity | 0.22 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 238.29 | ??? | |||
| Molecular Refractivity (MR) | 64.443 | ??? | |||
| Volume | 200 | ??? | |||
| Density | 1.191 | ??? | |||
| pKa | 6.763 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 2 | ??? | |||
| nHD | 3 | ??? | |||
| nRot | 3 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 11 | ??? | |||
| Flexibility | 0.273 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 44.89 | ??? | |||
| logS | -2.816 | ??? | |||
| logP | 1.967 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.703 | ??? | |||
| SAscore | 2.312 | ??? | |||
| SCscore | 2.92 | ??? | |||
| Fsp3 | 0.182 | ??? | |||
| NPscore | -1.543 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.024 | ??? | |||
| MDCK Permeability | 3.9e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 68.267% | ??? | |||
| VD | 2.198 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 43.049% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | +++ | ??? | |||
| CYP1A2 substrate | + | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 1.48 | ??? | |||
| T1/2 | 0.28 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | - | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.241 | ??? | |||
| IGC50 | 0.292 | ??? | |||
| LC50FM | 4.532 | ??? | |||
| LC50DM | 9.944 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| Skin Sensitization Rule | 1 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 3 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
