Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12](/api/molecule.svg?smiles=Clc1c%5BnH%5Dc2ncnc%28N3CCc4%5BnH%5Dcnc4C3%29c12&width=600&height=600 "Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12")
![Clc1c[nH]c2ncnc(N3CCc4scnc4C3)c12](/api/molecule.svg?smiles=Clc1c%5BnH%5Dc2ncnc%28N3CCc4scnc4C3%29c12&width=400&height=250)
| MolWeight | 291.03 |
| TPSA | 57.7 |
| logP | 2.44 |
| QED | 0.75 |
| SAscore | 3.16 |
| Similarity | 0.7 |
![Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4[C@H](C4CC4)C3)c12](/api/molecule.svg?smiles=Clc1c%5BnH%5Dc2ncnc%28N3CCc4%5BnH%5Dcnc4%5BC%40H%5D%28C4CC4%29C3%29c12&width=400&height=250)
| MolWeight | 328.12 |
| TPSA | 73.49 |
| logP | 2.86 |
| QED | 0.76 |
| SAscore | 3.54 |
| Similarity | 0.66 |
![ClC1=CC2CN(c3ncnc4[nH]cc(Cl)c34)CCc3[nH]cnc3CC2=N1](/api/molecule.svg?smiles=ClC1%3DCC2CN%28c3ncnc4%5BnH%5Dcc%28Cl%29c34%29CCc3%5BnH%5Dcnc3CC2%3DN1&width=400&height=250)
| MolWeight | 387.08 |
| TPSA | 85.85 |
| logP | 2.99 |
| QED | 0.63 |
| SAscore | 4.65 |
| Similarity | 0.65 |
![CN1CCc2nc[nH]c2CCN(c2ncnc3[nH]cc(Cl)c23)C1=O](/api/molecule.svg?smiles=CN1CCc2nc%5BnH%5Dc2CCN%28c2ncnc3%5BnH%5Dcc%28Cl%29c23%29C1%3DO&width=400&height=250)
| MolWeight | 345.11 |
| TPSA | 93.8 |
| logP | 1.32 |
| QED | 0.7 |
| SAscore | 3.67 |
| Similarity | 0.64 |
![Clc1nccc2c1CN(c1ncnc3[nH]cc(Cl)c13)CCc1[nH]cnc1-2](/api/molecule.svg?smiles=Clc1nccc2c1CN%28c1ncnc3%5BnH%5Dcc%28Cl%29c13%29CCc1%5BnH%5Dcnc1-2&width=400&height=250)
| MolWeight | 385.06 |
| TPSA | 86.38 |
| logP | 2.6 |
| QED | 0.49 |
| SAscore | 3.28 |
| Similarity | 0.63 |
![Clc1c[nH]c2ncnc(N3CCc4[nH]cc(C5CC5)c4C3)c12](/api/molecule.svg?smiles=Clc1c%5BnH%5Dc2ncnc%28N3CCc4%5BnH%5Dcc%28C5CC5%29c4C3%29c12&width=400&height=250)
| MolWeight | 313.11 |
| TPSA | 60.6 |
| logP | 3.34 |
| QED | 0.76 |
| SAscore | 3.13 |
| Similarity | 0.62 |
![CN(C)c1n[nH]c2c1CN(c1ncnc3[nH]cc(Cl)c13)CC2](/api/molecule.svg?smiles=CN%28C%29c1n%5BnH%5Dc2c1CN%28c1ncnc3%5BnH%5Dcc%28Cl%29c13%29CC2&width=400&height=250)
| MolWeight | 317.12 |
| TPSA | 76.73 |
| logP | 1.63 |
| QED | 0.76 |
| SAscore | 3.18 |
| Similarity | 0.61 |
![Clc1c[nH]cncnc(N2CCc3[nH]cnc3C2)c1Cl](/api/molecule.svg?smiles=Clc1c%5BnH%5Dcncnc%28N2CCc3%5BnH%5Dcnc3C2%29c1Cl&width=400&height=250)
| MolWeight | 310.05 |
| TPSA | 73.49 |
| logP | 2.0 |
| QED | 0.85 |
| SAscore | 3.84 |
| Similarity | 0.61 |
![C=C1C(Cl)=CNc2ncnc(N3CCc4[nH]cnc4C3)c21](/api/molecule.svg?smiles=C%3DC1C%28Cl%29%3DCNc2ncnc%28N3CCc4%5BnH%5Dcnc4C3%29c21&width=400&height=250)
| MolWeight | 300.09 |
| TPSA | 69.73 |
| logP | 1.81 |
| QED | 0.85 |
| SAscore | 3.76 |
| Similarity | 0.6 |
![ClC1=CNc2ncnc(N3CCc4[nH]cnc4C3)c2C=C1](/api/molecule.svg?smiles=ClC1%3DCNc2ncnc%28N3CCc4%5BnH%5Dcnc4C3%29c2C%3DC1&width=400&height=250)
| MolWeight | 300.09 |
| TPSA | 69.73 |
| logP | 1.86 |
| QED | 0.85 |
| SAscore | 3.68 |
| Similarity | 0.59 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 274.72 | ??? | |||
| Molecular Refractivity (MR) | 72.24 | ??? | |||
| Volume | 224 | ??? | |||
| Density | 1.226 | ??? | |||
| pKa | 8.269 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 1 | ??? | |||
| nRing | 4 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 7 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 20 | ??? | |||
| Flexibility | 0.05 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 73.49 | ??? | |||
| logS | -3.566 | ??? | |||
| logP | 1.897 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.711 | ??? | |||
| SAscore | 3.144 | ??? | |||
| SCscore | 4.034 | ??? | |||
| Fsp3 | 0.25 | ??? | |||
| NPscore | -1.263 | ??? | |||
| 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 | 0.946 | ??? | |||
| MDCK Permeability | 3.0e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 60.110% | ??? | |||
| VD | 2.138 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 42.005% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | ++ | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 1.264 | ??? | |||
| T1/2 | 0.118 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | -- | ??? | |||
| FDAMDD | ++ | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | ++ | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | -- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.898 | ??? | |||
| IGC50 | 1.275 | ??? | |||
| LC50FM | 4.374 | ??? | |||
| LC50DM | 10.504 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 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 | --- | ??? | |||
