Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1](/api/molecule.svg?smiles=Fc1ccc%28-c2n%5BnH%5Dcc2-c2ccncc2%29cc1&width=600&height=600 "Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1")
![Fc1ccc(-c2nnc(-c3c[nH]nc3-c3ccncc3)cc2F)cc1](/api/molecule.svg?smiles=Fc1ccc%28-c2nnc%28-c3c%5BnH%5Dnc3-c3ccncc3%29cc2F%29cc1&width=400&height=250)
| MolWeight | 335.1 |
| TPSA | 67.35 |
| logP | 3.5 |
| QED | 0.62 |
| SAscore | 2.77 |
| Similarity | 0.68 |
![Cc1c(-c2ccc(F)cc2)n[nH]c1-c1ccncc1](/api/molecule.svg?smiles=Cc1c%28-c2ccc%28F%29cc2%29n%5BnH%5Dc1-c1ccncc1&width=400&height=250)
| MolWeight | 253.1 |
| TPSA | 41.57 |
| logP | 3.35 |
| QED | 0.76 |
| SAscore | 2.14 |
| Similarity | 0.66 |
![O=S(=O)(Nc1ccncc1)c1c[nH]nc1-c1ccc(F)cc1](/api/molecule.svg?smiles=O%3DS%28%3DO%29%28Nc1ccncc1%29c1c%5BnH%5Dnc1-c1ccc%28F%29cc1&width=400&height=250)
| MolWeight | 318.06 |
| TPSA | 87.74 |
| logP | 2.09 |
| QED | 0.77 |
| SAscore | 2.49 |
| Similarity | 0.63 |
![Fc1ccc(-c2n[nH]cc2C2(c3n[nH]cc3-c3ccncc3)CCC2)cc1](/api/molecule.svg?smiles=Fc1ccc%28-c2n%5BnH%5Dcc2C2%28c3n%5BnH%5Dcc3-c3ccncc3%29CCC2%29cc1&width=400&height=250)
| MolWeight | 359.15 |
| TPSA | 70.25 |
| logP | 3.89 |
| QED | 0.56 |
| SAscore | 3.18 |
| Similarity | 0.63 |
![O=C=CC=Cc1c(-c2ccc(F)cc2)n[nH]c1-c1c[nH]nc1-c1ccncc1](/api/molecule.svg?smiles=O%3DC%3DCC%3DCc1c%28-c2ccc%28F%29cc2%29n%5BnH%5Dc1-c1c%5BnH%5Dnc1-c1ccncc1&width=400&height=250)
| MolWeight | 371.12 |
| TPSA | 87.32 |
| logP | 2.91 |
| QED | 0.41 |
| SAscore | 3.37 |
| Similarity | 0.61 |
![O=C(O)c1ccc(F)c(-c2ccc(-c3n[nH]cc3-c3ccncc3)cc2)c1](/api/molecule.svg?smiles=O%3DC%28O%29c1ccc%28F%29c%28-c2ccc%28-c3n%5BnH%5Dcc3-c3ccncc3%29cc2%29c1&width=400&height=250)
| MolWeight | 359.11 |
| TPSA | 78.87 |
| logP | 3.79 |
| QED | 0.56 |
| SAscore | 2.44 |
| Similarity | 0.6 |
![C#CC=CC=Cn1c(-c2ccc(F)cc2)nnc1-c1n[nH]cc1-c1ccncc1](/api/molecule.svg?smiles=C%23CC%3DCC%3DCn1c%28-c2ccc%28F%29cc2%29nnc1-c1n%5BnH%5Dcc1-c1ccncc1&width=400&height=250)
| MolWeight | 382.13 |
| TPSA | 72.28 |
| logP | 3.14 |
| QED | 0.41 |
| SAscore | 3.42 |
| Similarity | 0.59 |
![N#Cc1cc(-c2c[nH]nc2-c2c[nH]nc2-c2ccc(F)cc2)ccn1](/api/molecule.svg?smiles=N%23Cc1cc%28-c2c%5BnH%5Dnc2-c2c%5BnH%5Dnc2-c2ccc%28F%29cc2%29ccn1&width=400&height=250)
| MolWeight | 330.1 |
| TPSA | 94.04 |
| logP | 3.41 |
| QED | 0.6 |
| SAscore | 3.14 |
| Similarity | 0.56 |
![CCN(CCOc1c[nH]nc1-c1ccc(F)cc1)Cc1ccncc1](/api/molecule.svg?smiles=CCN%28CCOc1c%5BnH%5Dnc1-c1ccc%28F%29cc1%29Cc1ccncc1&width=400&height=250)
| MolWeight | 340.17 |
| TPSA | 54.04 |
| logP | 3.61 |
| QED | 0.68 |
| SAscore | 2.56 |
| Similarity | 0.56 |
![Fc1ccc(-c2n[nH]cc2-c2ncccc2-n2cccn2)cc1](/api/molecule.svg?smiles=Fc1ccc%28-c2n%5BnH%5Dcc2-c2ncccc2-n2cccn2%29cc1&width=400&height=250)
| MolWeight | 305.11 |
| TPSA | 59.39 |
| logP | 3.18 |
| QED | 0.63 |
| SAscore | 2.72 |
| Similarity | 0.55 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 239.25 | ??? | |||
| Molecular Refractivity (MR) | 67.213 | ??? | |||
| Volume | 208 | ??? | |||
| Density | 1.15 | ??? | |||
| pKa | 6.345 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 2 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 4 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 17 | ??? | |||
| Flexibility | 0.118 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 41.57 | ??? | |||
| logS | -4.087 | ??? | |||
| logP | 3.278 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.745 | ??? | |||
| SAscore | 2.353 | ??? | |||
| SCscore | 3.414 | ??? | |||
| Fsp3 | 0.0 | ??? | |||
| NPscore | -1.511 | ??? | |||
| 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 | 1.459 | ??? | |||
| MDCK Permeability | 1.4e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 80.107% | ??? | |||
| VD | 4.054 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 8.692% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | +++ | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | ++ | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | ++ | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.616 | ??? | |||
| T1/2 | 0.386 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | + | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.823 | ??? | |||
| IGC50 | 1.141 | ??? | |||
| LC50FM | 4.849 | ??? | |||
| LC50DM | 9.8 | ??? | |||
| 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 | 2 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
