Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer
| MolWeight | 257.96 |
| TPSA | 59.92 |
| logP | 1.65 |
| QED | 0.58 |
| SAscore | 3.75 |
| Similarity | 0.65 |
![Cc1c(-c2cnccn2)ssc(=S)c1=[SH]C1=CC=N1](/api/molecule.svg?smiles=Cc1c%28-c2cnccn2%29ssc%28%3DS%29c1%3D%5BSH%5DC1%3DCC%3DN1&width=400&height=250)
| MolWeight | 322.97 |
| TPSA | 38.14 |
| logP | 2.97 |
| QED | 0.51 |
| SAscore | 4.32 |
| Similarity | 0.62 |
![Cc1c(-c2cnccn2)ssc1=[SH]OC1C=N1](/api/molecule.svg?smiles=Cc1c%28-c2cnccn2%29ssc1%3D%5BSH%5DOC1C%3DN1&width=400&height=250)
| MolWeight | 282.99 |
| TPSA | 47.37 |
| logP | 2.11 |
| QED | 0.54 |
| SAscore | 4.97 |
| Similarity | 0.56 |
| MolWeight | 356.96 |
| TPSA | 38.67 |
| logP | 3.95 |
| QED | 0.51 |
| SAscore | 4.22 |
| Similarity | 0.54 |
| MolWeight | 324.98 |
| TPSA | 29.02 |
| logP | 3.41 |
| QED | 0.62 |
| SAscore | 3.92 |
| Similarity | 0.53 |
![Cc1c(-c2cnccn2)ssc1=[SH]c1cnnc(=S)s1](/api/molecule.svg?smiles=Cc1c%28-c2cnccn2%29ssc1%3D%5BSH%5Dc1cnnc%28%3DS%29s1&width=400&height=250)
| MolWeight | 355.94 |
| TPSA | 51.56 |
| logP | 2.96 |
| QED | 0.42 |
| SAscore | 4.43 |
| Similarity | 0.53 |
![Cc1c(-c2cnccn2)ssc1=[SH]CC1=CN=CC1=S](/api/molecule.svg?smiles=Cc1c%28-c2cnccn2%29ssc1%3D%5BSH%5DCC1%3DCN%3DCC1%3DS&width=400&height=250)
| MolWeight | 336.98 |
| TPSA | 38.14 |
| logP | 2.83 |
| QED | 0.52 |
| SAscore | 4.57 |
| Similarity | 0.53 |
![Cc1c(-c2cnccn2)ssc1=[SH][SH]=C(O)C(=O)O](/api/molecule.svg?smiles=Cc1c%28-c2cnccn2%29ssc1%3D%5BSH%5D%5BSH%5D%3DC%28O%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 333.96 |
| TPSA | 83.31 |
| logP | 2.22 |
| QED | 0.39 |
| SAscore | 4.43 |
| Similarity | 0.53 |
| MolWeight | 293.01 |
| TPSA | 38.14 |
| logP | 2.35 |
| QED | 0.59 |
| SAscore | 4.9 |
| Similarity | 0.53 |
![Cc1s[nH]c(=S)c1C[SH]=c1ssc(-c2cnccn2)c1C](/api/molecule.svg?smiles=Cc1s%5BnH%5Dc%28%3DS%29c1C%5BSH%5D%3Dc1ssc%28-c2cnccn2%29c1C&width=400&height=250)
| MolWeight | 370.97 |
| TPSA | 41.57 |
| logP | 4.07 |
| QED | 0.38 |
| SAscore | 4.51 |
| Similarity | 0.52 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 226.35 | ??? | |||
| Molecular Refractivity (MR) | 58.793 | ??? | |||
| Volume | 173 | ??? | |||
| Density | 1.308 | ??? | |||
| pKa | 7.606 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 5 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 1 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 12 | ??? | |||
| Flexibility | 0.083 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 25.78 | ??? | |||
| logS | -3.446 | ??? | |||
| logP | 3.305 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.551 | ??? | |||
| SAscore | 3.371 | ??? | |||
| SCscore | 2.981 | ??? | |||
| Fsp3 | 0.125 | ??? | |||
| NPscore | -1.417 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.498 | ??? | |||
| MDCK Permeability | -5.1e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 89.744% | ??? | |||
| VD | 2.982 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 47.728% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | +++ | ??? | |||
| CYP1A2 substrate | - | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | - | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.46 | ??? | |||
| T1/2 | 0.002 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | +++ | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.94 | ??? | |||
| IGC50 | 1.644 | ??? | |||
| LC50FM | 5.515 | ??? | |||
| LC50DM | 10.502 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 2 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | - | ??? | |||
