Back |Pangu Molecule OptimizerBack |Pangu Molecule OptimizerC(=O)O](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29C%28%3DO%29O&width=600&height=600 "CCCCCCCCCSC[C@H](N)C(=O)O")
C(=O)ON1[CH]C1](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29C%28%3DO%29ON1%5BCH%5DC1&width=400&height=250)
| MolWeight | 287.18 |
| TPSA | 55.33 |
| logP | 2.76 |
| QED | 0.44 |
| SAscore | 3.64 |
| Similarity | 0.67 |
C(=O)NCCCO](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29C%28%3DO%29NCCCO&width=400&height=250)
| MolWeight | 304.22 |
| TPSA | 75.35 |
| logP | 2.86 |
| QED | 0.43 |
| SAscore | 2.71 |
| Similarity | 0.67 |
C(=O)n1cncn1](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29C%28%3DO%29n1cncn1&width=400&height=250)
| MolWeight | 298.18 |
| TPSA | 73.8 |
| logP | 2.81 |
| QED | 0.64 |
| SAscore | 3.18 |
| Similarity | 0.63 |
C(=O)N1CCOCC1](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29C%28%3DO%29N1CCOCC1&width=400&height=250)
| MolWeight | 316.22 |
| TPSA | 55.56 |
| logP | 3.15 |
| QED | 0.6 |
| SAscore | 2.74 |
| Similarity | 0.6 |
C(=O)OCCCC1CC1](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29C%28%3DO%29OCCCC1CC1&width=400&height=250)
| MolWeight | 329.24 |
| TPSA | 52.32 |
| logP | 5.1 |
| QED | 0.35 |
| SAscore | 2.8 |
| Similarity | 0.58 |
C(=O)N1CCSC[C@@H]1CO](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29C%28%3DO%29N1CCSC%5BC%40%40H%5D1CO&width=400&height=250)
| MolWeight | 362.21 |
| TPSA | 66.56 |
| logP | 3.06 |
| QED | 0.52 |
| SAscore | 3.43 |
| Similarity | 0.58 |
C(=O)N1Cc2ccccc2C1](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29C%28%3DO%29N1Cc2ccccc2C1&width=400&height=250)
| MolWeight | 348.22 |
| TPSA | 46.33 |
| logP | 4.77 |
| QED | 0.61 |
| SAscore | 2.76 |
| Similarity | 0.53 |
![CCCCCCCCCSC[C@]1(N)C(=O)OC[C@@H]1C(=O)O](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40%5D1%28N%29C%28%3DO%29OC%5BC%40%40H%5D1C%28%3DO%29O&width=400&height=250)
| MolWeight | 317.17 |
| TPSA | 89.62 |
| logP | 2.91 |
| QED | 0.45 |
| SAscore | 3.73 |
| Similarity | 0.52 |
c1ccc(F)cc1](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29c1ccc%28F%29cc1&width=400&height=250)
| MolWeight | 297.19 |
| TPSA | 26.02 |
| logP | 6.3 |
| QED | 0.56 |
| SAscore | 2.52 |
| Similarity | 0.51 |
c1ccc(Cl)nn1](/api/molecule.svg?smiles=CCCCCCCCCSC%5BC%40H%5D%28N%29c1ccc%28Cl%29nn1&width=400&height=250)
| MolWeight | 315.15 |
| TPSA | 51.8 |
| logP | 4.73 |
| QED | 0.61 |
| SAscore | 3.09 |
| Similarity | 0.51 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 247.4 | ??? | |||
| Molecular Refractivity (MR) | 70.929 | ??? | |||
| Volume | 253 | ??? | |||
| Density | 0.978 | ??? | |||
| pKa | 8.673 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 11 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 4 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 1 | ??? | |||
| Flexibility | 11.0 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 63.32 | ??? | |||
| logS | -2.76 | ??? | |||
| logP | 2.882 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.551 | ??? | |||
| SAscore | 2.577 | ??? | |||
| SCscore | 2.573 | ??? | |||
| Fsp3 | 0.917 | ??? | |||
| NPscore | 0.359 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 2 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.132 | ??? | |||
| MDCK Permeability | 7.0e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 77.207% | ??? | |||
| VD | 1.924 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 47.241% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | ++ | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.36 | ??? | |||
| T1/2 | 0.02 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | + | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.049 | ??? | |||
| IGC50 | 1.447 | ??? | |||
| LC50FM | 5.518 | ??? | |||
| LC50DM | 10.419 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
