Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![c1cc(-c2nc3c4c(ncc3[nH]2)CCOC4)no1](/api/molecule.svg?smiles=c1cc%28-c2nc3c4c%28ncc3%5BnH%5D2%29CCOC4%29no1&width=600&height=600 "c1cc(-c2nc3c4c(ncc3[nH]2)CCOC4)no1")
![c1cc(-c2nc3c4c(ncc3[nH]2)CCOCC4)no1](/api/molecule.svg?smiles=c1cc%28-c2nc3c4c%28ncc3%5BnH%5D2%29CCOCC4%29no1&width=400&height=250)
| MolWeight | 256.1 |
| TPSA | 76.83 |
| logP | 1.45 |
| QED | 0.72 |
| SAscore | 3.23 |
| Similarity | 0.82 |
![c1cc2c(cn1)Cc1c(ncc3[nH]c(-c4ccon4)nc13)CCO2](/api/molecule.svg?smiles=c1cc2c%28cn1%29Cc1c%28ncc3%5BnH%5Dc%28-c4ccon4%29nc13%29CCO2&width=400&height=250)
| MolWeight | 319.11 |
| TPSA | 89.72 |
| logP | 2.08 |
| QED | 0.58 |
| SAscore | 3.25 |
| Similarity | 0.62 |
![CCC1=COCCc2ncc3[nH]c(-c4ccon4)nc3c21](/api/molecule.svg?smiles=CCC1%3DCOCCc2ncc3%5BnH%5Dc%28-c4ccon4%29nc3c21&width=400&height=250)
| MolWeight | 282.11 |
| TPSA | 76.83 |
| logP | 2.16 |
| QED | 0.78 |
| SAscore | 3.58 |
| Similarity | 0.61 |
![C1=CN=C(CC2OCCc3ncc4[nH]c(-c5ccon5)nc4c32)C1](/api/molecule.svg?smiles=C1%3DCN%3DC%28CC2OCCc3ncc4%5BnH%5Dc%28-c5ccon5%29nc4c32%29C1&width=400&height=250)
| MolWeight | 321.12 |
| TPSA | 89.19 |
| logP | 2.66 |
| QED | 0.8 |
| SAscore | 4.29 |
| Similarity | 0.56 |
![N=CC1=C(Cc2cc3nc(-c4ccon4)[nH]c3cn2)COCC1](/api/molecule.svg?smiles=N%3DCC1%3DC%28Cc2cc3nc%28-c4ccon4%29%5BnH%5Dc3cn2%29COCC1&width=400&height=250)
| MolWeight | 309.12 |
| TPSA | 100.68 |
| logP | 2.0 |
| QED | 0.72 |
| SAscore | 3.78 |
| Similarity | 0.54 |
![C1=C2CC(=N1)CCOc1c2ncc2[nH]c(-c3ccon3)nc12](/api/molecule.svg?smiles=C1%3DC2CC%28%3DN1%29CCOc1c2ncc2%5BnH%5Dc%28-c3ccon3%29nc12&width=400&height=250)
| MolWeight | 293.09 |
| TPSA | 89.19 |
| logP | 2.1 |
| QED | 0.74 |
| SAscore | 4.51 |
| Similarity | 0.54 |
![N=C1COCCc2ncc3[nH]c(-c4ccon4)ncc4c(nc3c21)CCOC4](/api/molecule.svg?smiles=N%3DC1COCCc2ncc3%5BnH%5Dc%28-c4ccon4%29ncc4c%28nc3c21%29CCOC4&width=400&height=250)
| MolWeight | 378.14 |
| TPSA | 122.8 |
| logP | 1.66 |
| QED | 0.66 |
| SAscore | 4.15 |
| Similarity | 0.52 |
![O=C1COCCc2nc3c4c(ncc3[nH]c(-c3ccon3)ncc21)CCOC1(CCOC1)C4](/api/molecule.svg?smiles=O%3DC1COCCc2nc3c4c%28ncc3%5BnH%5Dc%28-c3ccon3%29ncc21%29CCOC1%28CCOC1%29C4&width=400&height=250)
| MolWeight | 449.17 |
| TPSA | 125.25 |
| logP | 2.42 |
| QED | 0.59 |
| SAscore | 5.01 |
| Similarity | 0.49 |
![Cc1cc2nc(-c3ccon3)[nH]c2cn1](/api/molecule.svg?smiles=Cc1cc2nc%28-c3ccon3%29%5BnH%5Dc2cn1&width=400&height=250)
| MolWeight | 200.07 |
| TPSA | 67.6 |
| logP | 1.86 |
| QED | 0.65 |
| SAscore | 2.86 |
| Similarity | 0.48 |
![c1cc(-c2nc3c4c(ncc3[nH]2)C2OCCc3cncc-4c32)no1](/api/molecule.svg?smiles=c1cc%28-c2nc3c4c%28ncc3%5BnH%5D2%29C2OCCc3cncc-4c32%29no1&width=400&height=250)
| MolWeight | 317.09 |
| TPSA | 89.72 |
| logP | 2.18 |
| QED | 0.58 |
| SAscore | 4.05 |
| Similarity | 0.48 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 242.24 | ??? | |||
| Molecular Refractivity (MR) | 62.746 | ??? | |||
| Volume | 201 | ??? | |||
| Density | 1.205 | ??? | |||
| pKa | 7.953 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 5 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 1 | ??? | |||
| nRing | 4 | ??? | |||
| MaxRing | 13 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 20 | ??? | |||
| Flexibility | 0.05 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 76.83 | ??? | |||
| logS | -2.921 | ??? | |||
| logP | 1.686 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.702 | ??? | |||
| SAscore | 3.302 | ??? | |||
| SCscore | 4.929 | ??? | |||
| Fsp3 | 0.25 | ??? | |||
| NPscore | -0.98 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| 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 | 1.069 | ??? | |||
| MDCK Permeability | -6.4e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 61.712% | ??? | |||
| VD | 2.826 | ??? | |||
| BBB Penetration | +++ | ??? | |||
| Fu | 37.588% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | ++ | ??? | |||
| CYP1A2 substrate | -- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.604 | ??? | |||
| T1/2 | 0.066 | ??? | |||
| Toxicity | |||||
| hERG Blockers | -- | ??? | |||
| H-HT | + | ??? | |||
| DILI | ++ | ??? | |||
| AMES Toxicity | + | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | ++ | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | - | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.694 | ??? | |||
| IGC50 | 0.27 | ??? | |||
| LC50FM | 3.897 | ??? | |||
| LC50DM | 10.575 | ??? | |||
| 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 | 2 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
