Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer
| MolWeight | 174.12 |
| TPSA | 25.78 |
| logP | 2.7 |
| QED | 0.6 |
| SAscore | 2.6 |
| Similarity | 0.61 |
| MolWeight | 317.19 |
| TPSA | 38.67 |
| logP | 4.15 |
| QED | 0.72 |
| SAscore | 2.84 |
| Similarity | 0.25 |
| MolWeight | 330.18 |
| TPSA | 51.03 |
| logP | 3.87 |
| QED | 0.73 |
| SAscore | 3.24 |
| Similarity | 0.24 |
| MolWeight | 147.1 |
| TPSA | 12.36 |
| logP | 3.46 |
| QED | 0.5 |
| SAscore | 4.17 |
| Similarity | 0.23 |
![Cc1cncc(C)c1Cc1cncc(C)c1[N-]C1C=C1](/api/molecule.svg?smiles=Cc1cncc%28C%29c1Cc1cncc%28C%29c1%5BN-%5DC1C%3DC1&width=400&height=250)
| MolWeight | 264.15 |
| TPSA | 39.88 |
| logP | 3.39 |
| QED | 0.78 |
| SAscore | 3.75 |
| Similarity | 0.22 |
cncc2Cc2c(C)cncc2C)c1](/api/molecule.svg?smiles=Cc1cnc%5Bn%2B%5D%28Cc2c%28C%29cncc2Cc2c%28C%29cncc2C%29c1&width=400&height=250)
| MolWeight | 319.19 |
| TPSA | 42.55 |
| logP | 2.78 |
| QED | 0.69 |
| SAscore | 3.39 |
| Similarity | 0.22 |
![C=[N+]C=C=C(C)C=NC=CCc1c(C)cncc1C](/api/molecule.svg?smiles=C%3D%5BN%2B%5DC%3DC%3DC%28C%29C%3DNC%3DCCc1c%28C%29cncc1C&width=400&height=250)
| MolWeight | 253.16 |
| TPSA | 39.35 |
| logP | 2.01 |
| QED | 0.59 |
| SAscore | 4.48 |
| Similarity | 0.21 |
![Cc1cncc(C)c1Cc1cncc(C)c1Cn1cn[nH]1](/api/molecule.svg?smiles=Cc1cncc%28C%29c1Cc1cncc%28C%29c1Cn1cn%5BnH%5D1&width=400&height=250)
| MolWeight | 281.16 |
| TPSA | 59.39 |
| logP | 1.91 |
| QED | 0.8 |
| SAscore | 3.38 |
| Similarity | 0.21 |
| MolWeight | 278.15 |
| TPSA | 50.17 |
| logP | 3.25 |
| QED | 0.93 |
| SAscore | 3.26 |
| Similarity | 0.21 |
![Cc1cncc(C)c1Cc1cncc(C)c1-c1c[nH]cn1](/api/molecule.svg?smiles=Cc1cncc%28C%29c1Cc1cncc%28C%29c1-c1c%5BnH%5Dcn1&width=400&height=250)
| MolWeight | 278.15 |
| TPSA | 54.46 |
| logP | 2.93 |
| QED | 0.8 |
| SAscore | 3.21 |
| Similarity | 0.21 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 107.16 | ??? | |||
| Molecular Refractivity (MR) | 33.711 | ??? | |||
| Volume | 113 | ??? | |||
| Density | 0.948 | ??? | |||
| pKa | 8.131 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 1 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 0 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 1 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 6 | ??? | |||
| Flexibility | 0.0 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 12.89 | ??? | |||
| logS | 0.05 | ??? | |||
| logP | 1.698 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.491 | ??? | |||
| SAscore | 1.958 | ??? | |||
| SCscore | 1.514 | ??? | |||
| Fsp3 | 0.286 | ??? | |||
| NPscore | -0.667 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.571 | ??? | |||
| MDCK Permeability | -3.1e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 48.424% | ??? | |||
| VD | 2.845 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 62.118% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | - | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | - | ??? | |||
| Excretion | |||||
| CL | 1.696 | ??? | |||
| T1/2 | 0.005 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | +++ | ??? | |||
| Eye Irritation | +++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.996 | ??? | |||
| IGC50 | -0.275 | ??? | |||
| LC50FM | 2.982 | ??? | |||
| LC50DM | 8.881 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | - | ??? | |||
| HIV inhibitor | --- | ??? | |||
