Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![C1CC(C[I:1])C1.c1ccc(C[I:1])cc1](/api/molecule.svg?smiles=C1CC%28C%5BI%3A1%5D%29C1.c1ccc%28C%5BI%3A1%5D%29cc1&width=600&height=600 "C1CC(C[I:1])C1.c1ccc(C[I:1])cc1")
![ICc1ccccc1[IH]CC1CCCC1](/api/molecule.svg?smiles=ICc1ccccc1%5BIH%5DCC1CCCC1&width=400&height=250)
| MolWeight | 428.1 |
| TPSA | 0.0 |
| logP | 4.68 |
| QED | 0.48 |
| SAscore | 3.54 |
| Similarity | 0.43 |
(OC1CCC1CI)c1ccccc1](/api/molecule.svg?smiles=O%3D%5BSH%5D%28CI%29%28OC1CCC1CI%29c1ccccc1&width=400&height=250)
| MolWeight | 478.13 |
| TPSA | 26.3 |
| logP | 3.6 |
| QED | 0.4 |
| SAscore | 4.95 |
| Similarity | 0.43 |
| MolWeight | 358.26 |
| TPSA | 9.23 |
| logP | 4.69 |
| QED | 0.51 |
| SAscore | 3.42 |
| Similarity | 0.42 |
![Cc1ccccc1[IH]CCC1CCCC(CI)C1](/api/molecule.svg?smiles=Cc1ccccc1%5BIH%5DCCC1CCCC%28CI%29C1&width=400&height=250)
| MolWeight | 470.18 |
| TPSA | 0.0 |
| logP | 5.5 |
| QED | 0.39 |
| SAscore | 4.26 |
| Similarity | 0.42 |
| MolWeight | 398.33 |
| TPSA | 9.23 |
| logP | 5.41 |
| QED | 0.44 |
| SAscore | 3.41 |
| Similarity | 0.4 |
![O=c1cccccc1C[IH]C1CCC1CI](/api/molecule.svg?smiles=O%3Dc1cccccc1C%5BIH%5DC1CCC1CI&width=400&height=250)
| MolWeight | 442.08 |
| TPSA | 17.07 |
| logP | 3.46 |
| QED | 0.52 |
| SAscore | 4.43 |
| Similarity | 0.39 |
| MolWeight | 300.18 |
| TPSA | 0.0 |
| logP | 4.41 |
| QED | 0.71 |
| SAscore | 1.98 |
| Similarity | 0.38 |
| MolWeight | 455.12 |
| TPSA | 12.03 |
| logP | 4.46 |
| QED | 0.52 |
| SAscore | 2.7 |
| Similarity | 0.35 |
| MolWeight | 368.26 |
| TPSA | 15.6 |
| logP | 3.85 |
| QED | 0.58 |
| SAscore | 3.6 |
| Similarity | 0.35 |
![ClCCCN=CCc1ccccc1[IH]CC1CCC1](/api/molecule.svg?smiles=ClCCCN%3DCCc1ccccc1%5BIH%5DCC1CCC1&width=400&height=250)
| MolWeight | 391.72 |
| TPSA | 12.36 |
| logP | 4.6 |
| QED | 0.27 |
| SAscore | 3.81 |
| Similarity | 0.32 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 414.07 | ??? | |||
| Molecular Refractivity (MR) | 80.394 | ??? | |||
| Volume | 165 | ??? | |||
| Density | 2.51 | ??? | |||
| pKa | 5.534 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 0 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 2 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 10 | ??? | |||
| Flexibility | 0.2 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 0.0 | ??? | |||
| logS | -5.756 | ??? | |||
| logP | 4.843 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.48 | ??? | |||
| SAscore | 2.332 | ??? | |||
| SCscore | 2.173 | ??? | |||
| Fsp3 | 0.5 | ??? | |||
| NPscore | -0.094 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.582 | ??? | |||
| MDCK Permeability | 1.7e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 86.959% | ??? | |||
| VD | 4.892 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 24.691% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | ++ | ??? | |||
| CYP1A2 substrate | ++ | ??? | |||
| CYP2C9 inhibitor | + | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | ++ | ??? | |||
| Excretion | |||||
| CL | 0.732 | ??? | |||
| T1/2 | 0.107 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | -- | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | + | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | --- | ??? | |||
| Eye Corrosion | -- | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 2.696 | ??? | |||
| IGC50 | 2.211 | ??? | |||
| LC50FM | 5.819 | ??? | |||
| LC50DM | 6.581 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 2 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 | --- | ??? | |||
