Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC)c1=O](/api/molecule.svg?smiles=CCCn1c%28%3DO%29c2nc%28C3CCCC3%29%5BnH%5Dc2n%28CCC%29c1%3DO&width=600&height=600 "CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC)c1=O")
![CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O](/api/molecule.svg?smiles=CCCn1c%28%3DO%29c2%5BnH%5Dc%28C3CCCC3%29nc2n%28CCC%29c1%3DO&width=400&height=250)
| MolWeight | 304.19 |
| TPSA | 72.68 |
| logP | 3.24 |
| QED | 0.92 |
| SAscore | 2.5 |
| Similarity | 0.77 |
![CCCn1c(=O)c2nc(C3CCC3=O)[nH]c2n(CCC)c1=O](/api/molecule.svg?smiles=CCCn1c%28%3DO%29c2nc%28C3CCC3%3DO%29%5BnH%5Dc2n%28CCC%29c1%3DO&width=400&height=250)
| MolWeight | 304.15 |
| TPSA | 89.75 |
| logP | 2.06 |
| QED | 0.9 |
| SAscore | 3.37 |
| Similarity | 0.68 |
![CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(Cc2cnn(C)c2)c1=O](/api/molecule.svg?smiles=CCCn1c%28%3DO%29c2nc%28C3CCCC3%29%5BnH%5Dc2n%28Cc2cnn%28C%29c2%29c1%3DO&width=400&height=250)
| MolWeight | 356.2 |
| TPSA | 90.5 |
| logP | 2.71 |
| QED | 0.75 |
| SAscore | 2.84 |
| Similarity | 0.68 |
![CCCC(=O)n1c(=NCC)n(CCC)c(=O)c2nc(C3CCCC3)[nH]c21](/api/molecule.svg?smiles=CCCC%28%3DO%29n1c%28%3DNCC%29n%28CCC%29c%28%3DO%29c2nc%28C3CCCC3%29%5BnH%5Dc21&width=400&height=250)
| MolWeight | 359.23 |
| TPSA | 85.04 |
| logP | 3.41 |
| QED | 0.86 |
| SAscore | 3.26 |
| Similarity | 0.63 |
![CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(C2CCCC2)c1=O](/api/molecule.svg?smiles=CCCn1c%28%3DO%29c2nc%28C3CCCC3%29%5BnH%5Dc2n%28C2CCCC2%29c1%3DO&width=400&height=250)
| MolWeight | 330.21 |
| TPSA | 72.68 |
| logP | 3.76 |
| QED | 0.94 |
| SAscore | 2.7 |
| Similarity | 0.62 |
![CCCCCCn1c(=NC2CC2)n(CCC)c(=O)c2nc(C3CCCC3)[nH]c21](/api/molecule.svg?smiles=CCCCCCn1c%28%3DNC2CC2%29n%28CCC%29c%28%3DO%29c2nc%28C3CCCC3%29%5BnH%5Dc21&width=400&height=250)
| MolWeight | 385.28 |
| TPSA | 67.97 |
| logP | 4.38 |
| QED | 0.66 |
| SAscore | 3.09 |
| Similarity | 0.61 |
![CCCn1c(CC)nc2[nH]c(C3CCCC3)nc2c1=O](/api/molecule.svg?smiles=CCCn1c%28CC%29nc2%5BnH%5Dc%28C3CCCC3%29nc2c1%3DO&width=400&height=250)
| MolWeight | 274.18 |
| TPSA | 63.57 |
| logP | 3.25 |
| QED | 0.93 |
| SAscore | 2.68 |
| Similarity | 0.61 |
![CCCn1c(=NOC)c(=O)n(CCC)c2[nH]c(C3CCC(C)CC3)nc2c1=O](/api/molecule.svg?smiles=CCCn1c%28%3DNOC%29c%28%3DO%29n%28CCC%29c2%5BnH%5Dc%28C3CCC%28C%29CC3%29nc2c1%3DO&width=400&height=250)
| MolWeight | 389.24 |
| TPSA | 94.27 |
| logP | 3.11 |
| QED | 0.77 |
| SAscore | 3.23 |
| Similarity | 0.59 |
![CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC(=O)NC2CC2)c1=S](/api/molecule.svg?smiles=CCCn1c%28%3DO%29c2nc%28C3CCCC3%29%5BnH%5Dc2n%28CC%28%3DO%29NC2CC2%29c1%3DS&width=400&height=250)
| MolWeight | 375.17 |
| TPSA | 84.71 |
| logP | 3.04 |
| QED | 0.76 |
| SAscore | 2.88 |
| Similarity | 0.59 |
| MolWeight | 370.2 |
| TPSA | 74.96 |
| logP | 3.11 |
| QED | 0.67 |
| SAscore | 3.03 |
| Similarity | 0.58 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 304.39 | ??? | |||
| Molecular Refractivity (MR) | 86.405 | ??? | |||
| Volume | 289 | ??? | |||
| Density | 1.053 | ??? | |||
| pKa | 5.139 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 5 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 17 | ??? | |||
| Flexibility | 0.294 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 72.68 | ??? | |||
| logS | -3.684 | ??? | |||
| logP | 2.364 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.921 | ??? | |||
| SAscore | 2.665 | ??? | |||
| SCscore | 3.87 | ??? | |||
| Fsp3 | 0.688 | ??? | |||
| NPscore | -0.908 | ??? | |||
| 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 | 1.18 | ??? | |||
| MDCK Permeability | 2.2e-05 | ??? | |||
| Pgp-inhibitor | +++ | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 83.531% | ??? | |||
| VD | 0.872 | ??? | |||
| BBB Penetration | +++ | ??? | |||
| Fu | 9.610% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | + | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | + | ??? | |||
| Excretion | |||||
| CL | 1.048 | ??? | |||
| T1/2 | 0.032 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | ++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.801 | ??? | |||
| IGC50 | 0.631 | ??? | |||
| LC50FM | 3.888 | ??? | |||
| LC50DM | 9.272 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
