Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28-c3ccnc%28N%29n3%29c12&width=600&height=600 "COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12")
![COc1ccnc2[nH]cc(-c3ccnc(C4CC4)n3)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28-c3ccnc%28C4CC4%29n3%29c12&width=400&height=250)
| MolWeight | 266.12 |
| TPSA | 63.69 |
| logP | 3.24 |
| QED | 0.79 |
| SAscore | 2.63 |
| Similarity | 0.72 |
![COc1ccnc2[nH]cc(C3=CC=NC=CC(c4ccnc(N)n4)=C3)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28C3%3DCC%3DNC%3DCC%28c4ccnc%28N%29n4%29%3DC3%29c12&width=400&height=250)
| MolWeight | 344.14 |
| TPSA | 102.07 |
| logP | 2.53 |
| QED | 0.76 |
| SAscore | 3.49 |
| Similarity | 0.64 |
![COc1ccnc2[nH]cc(-c3ccnc(-c4ccnc(N)n4)c3C(=O)O)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28-c3ccnc%28-c4ccnc%28N%29n4%29c3C%28%3DO%29O%29c12&width=400&height=250)
| MolWeight | 362.11 |
| TPSA | 139.9 |
| logP | 1.62 |
| QED | 0.5 |
| SAscore | 2.87 |
| Similarity | 0.63 |
![COc1ccnc2[nH]cc(C3=CC=NC(c4ccnc(N)n4)=NC(C)=N3)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28C3%3DCC%3DNC%28c4ccnc%28N%29n4%29%3DNC%28C%29%3DN3%29c12&width=400&height=250)
| MolWeight | 360.14 |
| TPSA | 126.79 |
| logP | 1.91 |
| QED | 0.74 |
| SAscore | 3.54 |
| Similarity | 0.62 |
![COc1ccnc2[nH]cc(-c3ccnc(C)c3)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28-c3ccnc%28C%29c3%29c12&width=400&height=250)
| MolWeight | 239.11 |
| TPSA | 50.8 |
| logP | 2.82 |
| QED | 0.75 |
| SAscore | 2.43 |
| Similarity | 0.62 |
![COc1ccnc2[nH]cc(-c3ccnc(-c4ccnnc4)n3)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28-c3ccnc%28-c4ccnnc4%29n3%29c12&width=400&height=250)
| MolWeight | 304.11 |
| TPSA | 89.47 |
| logP | 1.7 |
| QED | 0.63 |
| SAscore | 2.75 |
| Similarity | 0.62 |
![COCCNc1cc(-c2c[nH]c3nccc(OC)c23)ccc1-c1ccnc(N)n1](/api/molecule.svg?smiles=COCCNc1cc%28-c2c%5BnH%5Dc3nccc%28OC%29c23%29ccc1-c1ccnc%28N%29n1&width=400&height=250)
| MolWeight | 390.18 |
| TPSA | 110.97 |
| logP | 3.08 |
| QED | 0.42 |
| SAscore | 2.73 |
| Similarity | 0.6 |
![COc1ccnc2[nH]cc(-c3ccn[nH]3)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28-c3ccn%5BnH%5D3%29c12&width=400&height=250)
| MolWeight | 214.09 |
| TPSA | 66.59 |
| logP | 1.57 |
| QED | 0.68 |
| SAscore | 2.71 |
| Similarity | 0.6 |
![COCc1cnc2[nH]cc(-c3ccnc(N)n3)c2c1](/api/molecule.svg?smiles=COCc1cnc2%5BnH%5Dcc%28-c3ccnc%28N%29n3%29c2c1&width=400&height=250)
| MolWeight | 255.11 |
| TPSA | 89.71 |
| logP | 1.53 |
| QED | 0.74 |
| SAscore | 2.56 |
| Similarity | 0.57 |
![COc1ccnc2[nH]cc(-c3ccnc(N)c3-c3cnn[nH]3)c12](/api/molecule.svg?smiles=COc1ccnc2%5BnH%5Dcc%28-c3ccnc%28N%29c3-c3cnn%5BnH%5D3%29c12&width=400&height=250)
| MolWeight | 307.12 |
| TPSA | 118.39 |
| logP | 1.47 |
| QED | 0.53 |
| SAscore | 3.3 |
| Similarity | 0.57 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 241.25 | ??? | |||
| Molecular Refractivity (MR) | 68.084 | ??? | |||
| Volume | 207 | ??? | |||
| Density | 1.165 | ??? | |||
| pKa | 7.681 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 5 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 16 | ??? | |||
| Flexibility | 0.125 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 89.71 | ??? | |||
| logS | -3.353 | ??? | |||
| logP | 1.611 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.711 | ??? | |||
| SAscore | 2.546 | ??? | |||
| SCscore | 3.543 | ??? | |||
| Fsp3 | 0.083 | ??? | |||
| NPscore | -0.145 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 2 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.998 | ??? | |||
| MDCK Permeability | -1.7e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 53.965% | ??? | |||
| VD | 1.621 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 38.325% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | ++ | ??? | |||
| CYP1A2 substrate | + | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | - | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 1.359 | ??? | |||
| T1/2 | 0.349 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | - | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | -- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.71 | ??? | |||
| IGC50 | 0.573 | ??? | |||
| LC50FM | 3.94 | ??? | |||
| LC50DM | 9.844 | ??? | |||
| 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 | 5 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
