Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizerc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O](/api/molecule.svg?smiles=N%5BC%40H%5D%28Cc1cc%28I%29c%28Oc2cc%28I%29c%28O%29c%28I%29c2%29c%28I%29c1%29C%28%3DO%29O&width=600&height=600 "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O")
c(O)c(I)c1)C(=O)O](/api/molecule.svg?smiles=N%5BC%40H%5D%28Cc1cc%28I%29c%28O%29c%28I%29c1%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 432.87 |
| TPSA | 83.55 |
| logP | 1.11 |
| QED | 0.63 |
| SAscore | 2.99 |
| Similarity | 0.61 |
c(O)s1)C(=O)O](/api/molecule.svg?smiles=N%5BC%40H%5D%28Cc1cc%28I%29c%28O%29s1%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 312.93 |
| TPSA | 83.55 |
| logP | 0.6 |
| QED | 0.73 |
| SAscore | 3.68 |
| Similarity | 0.32 |
=C1)C(=O)O](/api/molecule.svg?smiles=N%5BC%40H%5D%28CC1%3DCC%28I%29%3DC1%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 264.96 |
| TPSA | 63.32 |
| logP | 0.49 |
| QED | 0.75 |
| SAscore | 3.42 |
| Similarity | 0.28 |
Cc1cc(I)c(I)cn1](/api/molecule.svg?smiles=N%5BC%40H%5D%28O%29Cc1cc%28I%29c%28I%29cn1&width=400&height=250)
| MolWeight | 389.87 |
| TPSA | 59.14 |
| logP | 0.6 |
| QED | 0.59 |
| SAscore | 3.89 |
| Similarity | 0.23 |
c(O)o1)c1cccs1](/api/molecule.svg?smiles=N%5BC%40H%5D%28Cc1cc%28I%29c%28O%29o1%29c1cccs1&width=400&height=250)
| MolWeight | 334.95 |
| TPSA | 59.39 |
| logP | 3.27 |
| QED | 0.85 |
| SAscore | 3.69 |
| Similarity | 0.22 |
![N[C@H]1CC=CSCc2c(cc(I)c(O)c2I)C1](/api/molecule.svg?smiles=N%5BC%40H%5D1CC%3DCSCc2c%28cc%28I%29c%28O%29c2I%29C1&width=400&height=250)
| MolWeight | 472.88 |
| TPSA | 46.25 |
| logP | 3.69 |
| QED | 0.57 |
| SAscore | 4.69 |
| Similarity | 0.21 |
![N[C@H]1CCCc2c(cc(I)c(O)c2I)C1](/api/molecule.svg?smiles=N%5BC%40H%5D1CCCc2c%28cc%28I%29c%28O%29c2I%29C1&width=400&height=250)
| MolWeight | 428.91 |
| TPSA | 46.25 |
| logP | 3.14 |
| QED | 0.49 |
| SAscore | 3.51 |
| Similarity | 0.19 |
=C(O)C1=C[IH]1)C(=O)O](/api/molecule.svg?smiles=N%5BC%40%40H%5D%28CC%3DCC%28I%29%3DC%28O%29C1%3DC%5BIH%5D1%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 434.88 |
| TPSA | 83.55 |
| logP | 0.25 |
| QED | 0.35 |
| SAscore | 4.93 |
| Similarity | 0.18 |
=C=S)C(=O)O](/api/molecule.svg?smiles=N%5BC%40H%5D%28COC%3DCC%28I%29%3DC%3DS%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 312.93 |
| TPSA | 72.55 |
| logP | 0.79 |
| QED | 0.34 |
| SAscore | 4.46 |
| Similarity | 0.17 |
![N[C@H]1C[C@H](c2ccc(O)c(I)c2)C1](/api/molecule.svg?smiles=N%5BC%40H%5D1C%5BC%40H%5D%28c2ccc%28O%29c%28I%29c2%29C1&width=400&height=250)
| MolWeight | 289.0 |
| TPSA | 46.25 |
| logP | 2.73 |
| QED | 0.78 |
| SAscore | 2.53 |
| Similarity | 0.15 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 776.87 | ??? | |||
| Molecular Refractivity (MR) | 124.806 | ??? | |||
| Volume | 363 | ??? | |||
| Density | 2.14 | ??? | |||
| pKa | 6.129 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 3 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 9 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 13 | ??? | |||
| Flexibility | 0.385 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 92.78 | ??? | |||
| logS | -3.143 | ??? | |||
| logP | 4.557 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.388 | ??? | |||
| SAscore | 3.366 | ??? | |||
| SCscore | 3.48 | ??? | |||
| Fsp3 | 0.133 | ??? | |||
| NPscore | 0.604 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 3 alert(s) | ??? | |||
| BMS Rule | 1 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.414 | ??? | |||
| MDCK Permeability | -3.3e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | --- | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 88.266% | ??? | |||
| VD | 0.275 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 0.000% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | ++ | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | ++ | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | -- | ??? | |||
| CYP3A4 substrate | ++ | ??? | |||
| Excretion | |||||
| CL | 1.497 | ??? | |||
| T1/2 | 0.117 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | -- | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 1.099 | ??? | |||
| IGC50 | 2.277 | ??? | |||
| LC50FM | 5.697 | ??? | |||
| LC50DM | 4.218 | ??? | |||
| 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 | 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 | --- | ??? | |||
