Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![c1coc(CNc2ncnc3nc[nH]c23)c1](/api/molecule.svg?smiles=c1coc%28CNc2ncnc3nc%5BnH%5Dc23%29c1&width=600&height=600 "c1coc(CNc2ncnc3nc[nH]c23)c1")
![c1coc(CNc2ncnc3ncn(-c4ncnc5nc[nH]c45)c23)c1](/api/molecule.svg?smiles=c1coc%28CNc2ncnc3ncn%28-c4ncnc5nc%5BnH%5Dc45%29c23%29c1&width=400&height=250)
| MolWeight | 333.11 |
| TPSA | 123.23 |
| logP | 1.61 |
| QED | 0.51 |
| SAscore | 3.06 |
| Similarity | 0.6 |
![c1coc(CNc2ncnc3c2C(c2nc[nH]n2)=N3)c1](/api/molecule.svg?smiles=c1coc%28CNc2ncnc3c2C%28c2nc%5BnH%5Dn2%29%3DN3%29c1&width=400&height=250)
| MolWeight | 267.09 |
| TPSA | 104.88 |
| logP | 1.02 |
| QED | 0.58 |
| SAscore | 3.61 |
| Similarity | 0.54 |
![C1=CC(C2CC2)C=C(CNc2ncnc3nc[nH]c23)O1](/api/molecule.svg?smiles=C1%3DCC%28C2CC2%29C%3DC%28CNc2ncnc3nc%5BnH%5Dc23%29O1&width=400&height=250)
| MolWeight | 269.13 |
| TPSA | 75.72 |
| logP | 1.79 |
| QED | 0.89 |
| SAscore | 3.98 |
| Similarity | 0.53 |
![Cc1ccc(-c2nc(NCc3ccco3)c(-c3ncnc4nc[nH]c34)[nH]2)cn1](/api/molecule.svg?smiles=Cc1ccc%28-c2nc%28NCc3ccco3%29c%28-c3ncnc4nc%5BnH%5Dc34%29%5BnH%5D2%29cn1&width=400&height=250)
| MolWeight | 372.14 |
| TPSA | 121.2 |
| logP | 2.75 |
| QED | 0.43 |
| SAscore | 3.01 |
| Similarity | 0.52 |
![Cc1ncoc1C=CNc1nnc(CNc2ncnc3nc[nH]c23)n1Cc1ccco1](/api/molecule.svg?smiles=Cc1ncoc1C%3DCNc1nnc%28CNc2ncnc3nc%5BnH%5Dc23%29n1Cc1ccco1&width=400&height=250)
| MolWeight | 418.16 |
| TPSA | 148.4 |
| logP | 1.93 |
| QED | 0.34 |
| SAscore | 3.53 |
| Similarity | 0.49 |
![c1coc(CNc2ncnc3ncn(-c4ccncnc[nH]c4)c23)c1](/api/molecule.svg?smiles=c1coc%28CNc2ncnc3ncn%28-c4ccncnc%5BnH%5Dc4%29c23%29c1&width=400&height=250)
| MolWeight | 334.13 |
| TPSA | 110.34 |
| logP | 1.52 |
| QED | 0.59 |
| SAscore | 3.57 |
| Similarity | 0.48 |
![c1cncnc(-c2nc3ncnc(NCc4ccco4)c3s2)c[nH]c1](/api/molecule.svg?smiles=c1cncnc%28-c2nc3ncnc%28NCc4ccco4%29c3s2%29c%5BnH%5Dc1&width=400&height=250)
| MolWeight | 351.09 |
| TPSA | 105.41 |
| logP | 2.65 |
| QED | 0.58 |
| SAscore | 3.54 |
| Similarity | 0.46 |
![CCc1[nH]cncncnc1C1=Nc2ncnc(NCc3ccco3)c21](/api/molecule.svg?smiles=CCc1%5BnH%5Dcncncnc1C1%3DNc2ncnc%28NCc3ccco3%29c21&width=400&height=250)
| MolWeight | 348.14 |
| TPSA | 117.77 |
| logP | 2.16 |
| QED | 0.57 |
| SAscore | 3.86 |
| Similarity | 0.45 |
![c1cc(NCc2cc(-c3ccoc3CNc3ncnc4nc[nH]c34)co2)ncn1](/api/molecule.svg?smiles=c1cc%28NCc2cc%28-c3ccoc3CNc3ncnc4nc%5BnH%5Dc34%29co2%29ncn1&width=400&height=250)
| MolWeight | 388.14 |
| TPSA | 130.58 |
| logP | 2.52 |
| QED | 0.38 |
| SAscore | 3.27 |
| Similarity | 0.45 |
![C1=CC(c2coc(CNc3ccoc3)c2)C(CNc2ncnc3nc[nH]c23)O1](/api/molecule.svg?smiles=C1%3DCC%28c2coc%28CNc3ccoc3%29c2%29C%28CNc2ncnc3nc%5BnH%5Dc23%29O1&width=400&height=250)
| MolWeight | 378.14 |
| TPSA | 114.03 |
| logP | 2.66 |
| QED | 0.45 |
| SAscore | 4.36 |
| Similarity | 0.45 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 215.22 | ??? | |||
| Molecular Refractivity (MR) | 57.718 | ??? | |||
| Volume | 182 | ??? | |||
| Density | 1.183 | ??? | |||
| pKa | 6.864 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 5 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 3 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 15 | ??? | |||
| Flexibility | 0.2 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 79.63 | ??? | |||
| logS | -3.382 | ??? | |||
| logP | 1.558 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.693 | ??? | |||
| SAscore | 2.491 | ??? | |||
| SCscore | 3.14 | ??? | |||
| Fsp3 | 0.1 | ??? | |||
| NPscore | -1.402 | ??? | |||
| 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 | 0.879 | ??? | |||
| MDCK Permeability | -8.3e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 50.637% | ??? | |||
| VD | 3.392 | ??? | |||
| BBB Penetration | + | ??? | |||
| Fu | 51.456% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | -- | ??? | |||
| CYP1A2 substrate | -- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.29 | ??? | |||
| T1/2 | 0.004 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | + | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.143 | ??? | |||
| IGC50 | 0.128 | ??? | |||
| LC50FM | 3.489 | ??? | |||
| LC50DM | 10.364 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
