Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O](/api/molecule.svg?smiles=CCc1cc2ncc%28CN3CCN%28c4ccc%28C%28%3DO%29NC%29nc4%29CC3%29cc2%5BnH%5Dc1%3DO&width=600&height=600 "CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O")
| MolWeight | 391.52 |
| TPSA | 74.49 |
| logP | 2.08 |
| QED | 0.58 |
| SAscore | 2.8 |
| Similarity | 0.5 |
![CCOc1nc2ccc(CN3CCN(c4cncc(C(=O)O)c4C)CC3)cc2[nH]c1=O](/api/molecule.svg?smiles=CCOc1nc2ccc%28CN3CCN%28c4cncc%28C%28%3DO%29O%29c4C%29CC3%29cc2%5BnH%5Dc1%3DO&width=400&height=250)
| MolWeight | 423.47 |
| TPSA | 111.65 |
| logP | 2.05 |
| QED | 0.62 |
| SAscore | 2.66 |
| Similarity | 0.49 |
![CCOc1cc2ncc(CN3CCN(c4cnc(C#N)c(C#N)c4)CC3)cc2c(=O)[nH]1](/api/molecule.svg?smiles=CCOc1cc2ncc%28CN3CCN%28c4cnc%28C%23N%29c%28C%23N%29c4%29CC3%29cc2c%28%3DO%29%5BnH%5D1&width=400&height=250)
| MolWeight | 415.46 |
| TPSA | 121.93 |
| logP | 1.78 |
| QED | 0.67 |
| SAscore | 3.03 |
| Similarity | 0.47 |
![COc1cc2ncc(CN3CCN(Cc4ccc(C)c(C#N)c4)CC3)cc2[nH]c1=O](/api/molecule.svg?smiles=COc1cc2ncc%28CN3CCN%28Cc4ccc%28C%29c%28C%23N%29c4%29CC3%29cc2%5BnH%5Dc1%3DO&width=400&height=250)
| MolWeight | 403.49 |
| TPSA | 85.25 |
| logP | 2.43 |
| QED | 0.7 |
| SAscore | 2.51 |
| Similarity | 0.47 |
![CCc1cc2ncc(C(=O)N3CCN(Cc4ccc(N(C)C)nc4)CC3=O)cc2[nH]1](/api/molecule.svg?smiles=CCc1cc2ncc%28C%28%3DO%29N3CCN%28Cc4ccc%28N%28C%29C%29nc4%29CC3%3DO%29cc2%5BnH%5D1&width=400&height=250)
| MolWeight | 406.49 |
| TPSA | 85.43 |
| logP | 2.07 |
| QED | 0.65 |
| SAscore | 2.83 |
| Similarity | 0.46 |
![CCc1ccc(N2CCN(Cc3cnc(-c4ccc(C(=O)NC)cc4C)s3)CC2)[nH]1](/api/molecule.svg?smiles=CCc1ccc%28N2CCN%28Cc3cnc%28-c4ccc%28C%28%3DO%29NC%29cc4C%29s3%29CC2%29%5BnH%5D1&width=400&height=250)
| MolWeight | 423.59 |
| TPSA | 64.26 |
| logP | 3.69 |
| QED | 0.64 |
| SAscore | 2.82 |
| Similarity | 0.45 |
| MolWeight | 396.52 |
| TPSA | 65.46 |
| logP | 2.42 |
| QED | 0.68 |
| SAscore | 2.76 |
| Similarity | 0.42 |
![CCc1nc2ncc(CN3CCC=C(N4CCN(C(=O)NC)CC4)C3=O)cc2[nH]1](/api/molecule.svg?smiles=CCc1nc2ncc%28CN3CCC%3DC%28N4CCN%28C%28%3DO%29NC%29CC4%29C3%3DO%29cc2%5BnH%5D1&width=400&height=250)
| MolWeight | 397.48 |
| TPSA | 97.46 |
| logP | 1.09 |
| QED | 0.81 |
| SAscore | 3.07 |
| Similarity | 0.41 |
![CNC(=O)C1=Nc2c(CN3CCN(CNc4ccc(C)c(=O)[nH]4)CC3)ccnc21](/api/molecule.svg?smiles=CNC%28%3DO%29C1%3DNc2c%28CN3CCN%28CNc4ccc%28C%29c%28%3DO%29%5BnH%5D4%29CC3%29ccnc21&width=400&height=250)
| MolWeight | 395.47 |
| TPSA | 105.72 |
| logP | 0.45 |
| QED | 0.66 |
| SAscore | 3.27 |
| Similarity | 0.41 |
![CCc1cncc(N2CCN(Cc3nc4ccc(C(=O)OC)cc4[nH]3)C(=O)C2)c1](/api/molecule.svg?smiles=CCc1cncc%28N2CCN%28Cc3nc4ccc%28C%28%3DO%29OC%29cc4%5BnH%5D3%29C%28%3DO%29C2%29c1&width=400&height=250)
| MolWeight | 393.45 |
| TPSA | 91.42 |
| logP | 2.16 |
| QED | 0.67 |
| SAscore | 2.59 |
| Similarity | 0.41 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 406.49 | ??? | |||
| Molecular Refractivity (MR) | 116.859 | ??? | |||
| Volume | 371 | ??? | |||
| Density | 1.096 | ??? | |||
| pKa | 5.232 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 6 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 4 | ??? | |||
| MaxRing | 10 | ??? | |||
| nHet | 8 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 25 | ??? | |||
| Flexibility | 0.2 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 94.22 | ??? | |||
| logS | -2.983 | ??? | |||
| logP | 1.562 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.668 | ??? | |||
| SAscore | 2.549 | ??? | |||
| SCscore | 4.734 | ??? | |||
| Fsp3 | 0.364 | ??? | |||
| NPscore | -1.511 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.727 | ??? | |||
| MDCK Permeability | -1.3e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 79.697% | ??? | |||
| VD | 0.853 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 28.847% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | -- | ??? | |||
| CYP1A2 substrate | ++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | --- | ??? | |||
| CYP3A4 inhibitor | - | ??? | |||
| CYP3A4 substrate | ++ | ??? | |||
| Excretion | |||||
| CL | 0.665 | ??? | |||
| T1/2 | 0.117 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.245 | ??? | |||
| IGC50 | 1.48 | ??? | |||
| LC50FM | 5.049 | ??? | |||
| LC50DM | 6.74 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | -- | ??? | |||
| HIV inhibitor | --- | ??? | |||
