Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer(C)C](/api/molecule.svg?smiles=CCCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29C&width=600&height=600 "CCCC(=O)SCC[N+](C)(C)C")
(C)C(C)(C)C](/api/molecule.svg?smiles=CCCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29C%28C%29%28C%29C&width=400&height=250)
| MolWeight | 232.17 |
| TPSA | 17.07 |
| logP | 2.69 |
| QED | 0.68 |
| SAscore | 3.36 |
| Similarity | 0.64 |
(C)CCC1CC1](/api/molecule.svg?smiles=CCCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29CCC1CC1&width=400&height=250)
| MolWeight | 244.17 |
| TPSA | 17.07 |
| logP | 3.05 |
| QED | 0.61 |
| SAscore | 3.14 |
| Similarity | 0.54 |
(C)CC[N+](C)(C)C1CN1](/api/molecule.svg?smiles=CCCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29CC%5BN%2B%5D%28C%29%28C%29C1CN1&width=400&height=250)
| MolWeight | 289.22 |
| TPSA | 39.01 |
| logP | 0.11 |
| QED | 0.51 |
| SAscore | 4.36 |
| Similarity | 0.53 |
(C)CCCC(=O)N1CCOCC1CN](/api/molecule.svg?smiles=CCCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29CCCC%28%3DO%29N1CCOCC1CN&width=400&height=250)
| MolWeight | 360.23 |
| TPSA | 72.63 |
| logP | 0.73 |
| QED | 0.59 |
| SAscore | 3.65 |
| Similarity | 0.37 |
(C)CCCCC(=O)SCC1[CH]N(C)C(=O)C1](/api/molecule.svg?smiles=CCCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29CCCCC%28%3DO%29SCC1%5BCH%5DN%28C%29C%28%3DO%29C1&width=400&height=250)
| MolWeight | 402.2 |
| TPSA | 54.45 |
| logP | 1.91 |
| QED | 0.37 |
| SAscore | 4.28 |
| Similarity | 0.36 |
(C)CCCCC=CN=c1sccn1C(=O)O](/api/molecule.svg?smiles=CCCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29CCCCC%3DCN%3Dc1sccn1C%28%3DO%29O&width=400&height=250)
| MolWeight | 400.17 |
| TPSA | 71.66 |
| logP | 1.67 |
| QED | 0.45 |
| SAscore | 3.79 |
| Similarity | 0.34 |
(C)CCCC(=O)CCN1CCCC1](/api/molecule.svg?smiles=CCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29CCCC%28%3DO%29CCN1CCCC1&width=400&height=250)
| MolWeight | 329.23 |
| TPSA | 37.38 |
| logP | 2.36 |
| QED | 0.55 |
| SAscore | 2.98 |
| Similarity | 0.31 |
(C)CCCCC(=O)SCCc1ncc(C)cc1C(=O)O](/api/molecule.svg?smiles=CCCC%28%3DO%29SCC%5BN%2B%5D%28C%29%28C%29CCCCC%28%3DO%29SCCc1ncc%28C%29cc1C%28%3DO%29O&width=400&height=250)
| MolWeight | 455.2 |
| TPSA | 84.33 |
| logP | 3.55 |
| QED | 0.33 |
| SAscore | 3.3 |
| Similarity | 0.31 |
(C)C1](/api/molecule.svg?smiles=CCCC%28%3DO%29SCCN%28C%29CCCCC%28%3DO%29SC1C%5BN%2B%5D%28C%29%28C%29C1&width=400&height=250)
| MolWeight | 361.2 |
| TPSA | 37.38 |
| logP | 2.28 |
| QED | 0.42 |
| SAscore | 3.47 |
| Similarity | 0.31 |
![CCCC(=O)SCCCCCCC(=O)N(C)Cc1nn[nH]n1](/api/molecule.svg?smiles=CCCC%28%3DO%29SCCCCCCC%28%3DO%29N%28C%29Cc1nn%5BnH%5Dn1&width=400&height=250)
| MolWeight | 327.17 |
| TPSA | 91.84 |
| logP | 1.79 |
| QED | 0.63 |
| SAscore | 2.78 |
| Similarity | 0.27 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 190.33 | ??? | |||
| Molecular Refractivity (MR) | 55.272 | ??? | |||
| Volume | 196 | ??? | |||
| Density | 0.971 | ??? | |||
| pKa | 8.73 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 2 | ??? | |||
| nHD | 0 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 3 | ??? | |||
| fChar | 1 | ??? | |||
| nRig | 1 | ??? | |||
| Flexibility | 5.0 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 17.07 | ??? | |||
| logS | -1.392 | ??? | |||
| logP | 1.752 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.614 | ??? | |||
| SAscore | 3.038 | ??? | |||
| SCscore | 1.468 | ??? | |||
| Fsp3 | 0.889 | ??? | |||
| NPscore | 0.253 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.077 | ??? | |||
| MDCK Permeability | -1.8e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | --- | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 52.590% | ??? | |||
| VD | 1.046 | ??? | |||
| BBB Penetration | + | ??? | |||
| Fu | 64.914% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 1.837 | ??? | |||
| T1/2 | 0.054 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | - | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | -- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | -- | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.157 | ??? | |||
| IGC50 | 0.203 | ??? | |||
| LC50FM | 4.001 | ??? | |||
| LC50DM | 10.309 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
