Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![O=C(C[C@H]1Sc2ccccc2NC1=O)NO](/api/molecule.svg?smiles=O%3DC%28C%5BC%40H%5D1Sc2ccccc2NC1%3DO%29NO&width=600&height=600 "O=C(C[C@H]1Sc2ccccc2NC1=O)NO")
![O=C(O)NC(=O)C[C@H]1Sc2ccccc2NC1=O](/api/molecule.svg?smiles=O%3DC%28O%29NC%28%3DO%29C%5BC%40H%5D1Sc2ccccc2NC1%3DO&width=400&height=250)
| MolWeight | 266.04 |
| TPSA | 95.5 |
| logP | 1.3 |
| QED | 0.75 |
| SAscore | 2.87 |
| Similarity | 0.76 |
![O=CCN1C(=O)Nc2ccccc2S[C@@H]1CC(=O)NO](/api/molecule.svg?smiles=O%3DCCN1C%28%3DO%29Nc2ccccc2S%5BC%40%40H%5D1CC%28%3DO%29NO&width=400&height=250)
| MolWeight | 295.06 |
| TPSA | 98.74 |
| logP | 0.56 |
| QED | 0.44 |
| SAscore | 3.53 |
| Similarity | 0.6 |
![O=C(C[C@H]1Sc2ccccc2NC1=O)c1cccs1](/api/molecule.svg?smiles=O%3DC%28C%5BC%40H%5D1Sc2ccccc2NC1%3DO%29c1cccs1&width=400&height=250)
| MolWeight | 289.02 |
| TPSA | 46.17 |
| logP | 3.17 |
| QED | 0.88 |
| SAscore | 2.79 |
| Similarity | 0.59 |
![O=C(C[C@H]1Sc2ccccc2NC1C(=O)O)NO](/api/molecule.svg?smiles=O%3DC%28C%5BC%40H%5D1Sc2ccccc2NC1C%28%3DO%29O%29NO&width=400&height=250)
| MolWeight | 268.05 |
| TPSA | 98.66 |
| logP | 0.69 |
| QED | 0.48 |
| SAscore | 3.61 |
| Similarity | 0.56 |
![O=C(C[C@H]1Sc2ccccc2NC(=O)[C@H]1C1CC1)NCO](/api/molecule.svg?smiles=O%3DC%28C%5BC%40H%5D1Sc2ccccc2NC%28%3DO%29%5BC%40H%5D1C1CC1%29NCO&width=400&height=250)
| MolWeight | 306.1 |
| TPSA | 78.43 |
| logP | 1.11 |
| QED | 0.74 |
| SAscore | 3.6 |
| Similarity | 0.53 |
![O=C(C[C@H]1Sc2ccccc2NC1=O)N=c1[nH]c(=O)ccs1](/api/molecule.svg?smiles=O%3DC%28C%5BC%40H%5D1Sc2ccccc2NC1%3DO%29N%3Dc1%5BnH%5Dc%28%3DO%29ccs1&width=400&height=250)
| MolWeight | 333.02 |
| TPSA | 91.39 |
| logP | 1.2 |
| QED | 0.87 |
| SAscore | 3.59 |
| Similarity | 0.52 |
![O=C(C[C@H]1Sc2ccccc2NC(=O)c2ccccc2S1)NO](/api/molecule.svg?smiles=O%3DC%28C%5BC%40H%5D1Sc2ccccc2NC%28%3DO%29c2ccccc2S1%29NO&width=400&height=250)
| MolWeight | 346.04 |
| TPSA | 78.43 |
| logP | 2.54 |
| QED | 0.57 |
| SAscore | 3.66 |
| Similarity | 0.52 |
![O=CNc1ccccc1[C@@H]1C(=O)Nc2ccccc2S[C@@H]1CC(=O)NO](/api/molecule.svg?smiles=O%3DCNc1ccccc1%5BC%40%40H%5D1C%28%3DO%29Nc2ccccc2S%5BC%40%40H%5D1CC%28%3DO%29NO&width=400&height=250)
| MolWeight | 371.09 |
| TPSA | 107.53 |
| logP | 1.53 |
| QED | 0.37 |
| SAscore | 3.63 |
| Similarity | 0.51 |
![O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1S(=O)(=O)NCCO](/api/molecule.svg?smiles=O%3DC%28C%5BC%40H%5D1Sc2ccccc2NC1%3DO%29Nc1ccccc1S%28%3DO%29%28%3DO%29NCCO&width=400&height=250)
| MolWeight | 421.08 |
| TPSA | 124.6 |
| logP | 1.61 |
| QED | 0.54 |
| SAscore | 2.83 |
| Similarity | 0.49 |
![O=C(C[C@H]1Sc2ccccc2NC1=O)NOOC1=CC=CSC=CCN1](/api/molecule.svg?smiles=O%3DC%28C%5BC%40H%5D1Sc2ccccc2NC1%3DO%29NOOC1%3DCC%3DCSC%3DCCN1&width=400&height=250)
| MolWeight | 391.07 |
| TPSA | 88.69 |
| logP | 1.94 |
| QED | 0.53 |
| SAscore | 4.67 |
| Similarity | 0.49 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 238.27 | ??? | |||
| Molecular Refractivity (MR) | 59.263 | ??? | |||
| Volume | 197 | ??? | |||
| Density | 1.209 | ??? | |||
| pKa | 9.305 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 3 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 10 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 13 | ??? | |||
| Flexibility | 0.154 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 78.43 | ??? | |||
| logS | -2.656 | ??? | |||
| logP | 0.995 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.53 | ??? | |||
| SAscore | 2.811 | ??? | |||
| SCscore | 2.932 | ??? | |||
| Fsp3 | 0.2 | ??? | |||
| NPscore | -1.015 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 3 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 2 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.404 | ??? | |||
| MDCK Permeability | -1.5e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 67.147% | ??? | |||
| VD | 0.982 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 48.836% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | - | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 0.839 | ??? | |||
| T1/2 | 0.118 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | +++ | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | - | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.368 | ??? | |||
| IGC50 | -0.129 | ??? | |||
| LC50FM | 4.346 | ??? | |||
| LC50DM | 9.895 | ??? | |||
| 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 | 3 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 4 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
