Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![CSc1nnc(-c2ccc(Cl)cc2)[nH]1](/api/molecule.svg?smiles=CSc1nnc%28-c2ccc%28Cl%29cc2%29%5BnH%5D1&width=600&height=600 "CSc1nnc(-c2ccc(Cl)cc2)[nH]1")
![CSc1nnc(-c2ncc(-c3ccc(Cl)cc3)n2C)[nH]1](/api/molecule.svg?smiles=CSc1nnc%28-c2ncc%28-c3ccc%28Cl%29cc3%29n2C%29%5BnH%5D1&width=400&height=250)
| MolWeight | 305.05 |
| TPSA | 59.39 |
| logP | 3.46 |
| QED | 0.75 |
| SAscore | 2.83 |
| Similarity | 0.64 |
![CSc1nnc(-c2ccc(-c3ccc(Cl)cc3)cc2SC)[nH]1](/api/molecule.svg?smiles=CSc1nnc%28-c2ccc%28-c3ccc%28Cl%29cc3%29cc2SC%29%5BnH%5D1&width=400&height=250)
| MolWeight | 347.03 |
| TPSA | 41.57 |
| logP | 4.92 |
| QED | 0.66 |
| SAscore | 2.7 |
| Similarity | 0.58 |
![CSc1nnc(-c2nn(-c3ccc(Cl)cc3)ccc2=O)[nH]1](/api/molecule.svg?smiles=CSc1nnc%28-c2nn%28-c3ccc%28Cl%29cc3%29ccc2%3DO%29%5BnH%5D1&width=400&height=250)
| MolWeight | 319.03 |
| TPSA | 76.46 |
| logP | 2.64 |
| QED | 0.75 |
| SAscore | 2.82 |
| Similarity | 0.54 |
![CSc1nnc(-c2nnc(-c3ccc(Cl)cc3)n2CC2=C(Cl)C=N2)[nH]1](/api/molecule.svg?smiles=CSc1nnc%28-c2nnc%28-c3ccc%28Cl%29cc3%29n2CC2%3DC%28Cl%29C%3DN2%29%5BnH%5D1&width=400&height=250)
| MolWeight | 391.02 |
| TPSA | 84.64 |
| logP | 3.57 |
| QED | 0.67 |
| SAscore | 3.39 |
| Similarity | 0.51 |
![CSc1nnc(-c2ccc(Cl)c(C(=O)N(C)C)c2)[nH]1](/api/molecule.svg?smiles=CSc1nnc%28-c2ccc%28Cl%29c%28C%28%3DO%29N%28C%29C%29c2%29%5BnH%5D1&width=400&height=250)
| MolWeight | 296.05 |
| TPSA | 61.88 |
| logP | 2.2 |
| QED | 0.88 |
| SAscore | 2.67 |
| Similarity | 0.51 |
![CSc1nnc(-c2nnc(-c3ccc(Cl)cc3)n2C2CCSCC2)[nH]1](/api/molecule.svg?smiles=CSc1nnc%28-c2nnc%28-c3ccc%28Cl%29cc3%29n2C2CCSCC2%29%5BnH%5D1&width=400&height=250)
| MolWeight | 392.06 |
| TPSA | 72.28 |
| logP | 4.24 |
| QED | 0.67 |
| SAscore | 3.05 |
| Similarity | 0.51 |
| MolWeight | 267.02 |
| TPSA | 47.78 |
| logP | 3.03 |
| QED | 0.78 |
| SAscore | 2.24 |
| Similarity | 0.5 |
| MolWeight | 265.04 |
| TPSA | 30.71 |
| logP | 3.53 |
| QED | 0.79 |
| SAscore | 2.04 |
| Similarity | 0.49 |
| MolWeight | 287.01 |
| TPSA | 38.67 |
| logP | 3.66 |
| QED | 0.8 |
| SAscore | 2.57 |
| Similarity | 0.48 |
![CSc1nnc(Cc2c([NH])cccc2Cl)[nH]1](/api/molecule.svg?smiles=CSc1nnc%28Cc2c%28%5BNH%5D%29cccc2Cl%29%5BnH%5D1&width=400&height=250)
| MolWeight | 253.03 |
| TPSA | 65.37 |
| logP | 1.82 |
| QED | 0.86 |
| SAscore | 3.52 |
| Similarity | 0.42 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 225.7 | ??? | |||
| Molecular Refractivity (MR) | 58.61 | ??? | |||
| Volume | 183 | ??? | |||
| Density | 1.233 | ??? | |||
| pKa | 7.442 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 11 | ??? | |||
| Flexibility | 0.182 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 41.57 | ??? | |||
| logS | -4.084 | ??? | |||
| logP | 2.847 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.8 | ??? | |||
| SAscore | 2.497 | ??? | |||
| SCscore | 2.656 | ??? | |||
| Fsp3 | 0.111 | ??? | |||
| NPscore | -1.785 | ??? | |||
| 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 | 1.435 | ??? | |||
| MDCK Permeability | 3.8e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 94.707% | ??? | |||
| VD | 1.363 | ??? | |||
| BBB Penetration | +++ | ??? | |||
| Fu | 25.838% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | +++ | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | ++ | ??? | |||
| Excretion | |||||
| CL | 1.955 | ??? | |||
| T1/2 | 0.612 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | + | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.022 | ??? | |||
| IGC50 | 1.494 | ??? | |||
| LC50FM | 4.506 | ??? | |||
| LC50DM | 10.482 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
