Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![N=C(Cc1c[nH]c2ccccc12)C(=O)O](/api/molecule.svg?smiles=N%3DC%28Cc1c%5BnH%5Dc2ccccc12%29C%28%3DO%29O&width=600&height=600 "N=C(Cc1c[nH]c2ccccc12)C(=O)O")
![N=C(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)O](/api/molecule.svg?smiles=N%3DC%28Cc1c%5BnH%5Dc2ccccc12%29C%28%3DO%29OCC%28%3DO%29O&width=400&height=250)
| MolWeight | 260.08 |
| TPSA | 103.24 |
| logP | 1.12 |
| QED | 0.56 |
| SAscore | 2.5 |
| Similarity | 0.7 |
![C[C@H]1CC1C(=O)C(=N)Cc1c[nH]c2ccccc12](/api/molecule.svg?smiles=C%5BC%40H%5D1CC1C%28%3DO%29C%28%3DN%29Cc1c%5BnH%5Dc2ccccc12&width=400&height=250)
| MolWeight | 240.13 |
| TPSA | 56.71 |
| logP | 2.7 |
| QED | 0.79 |
| SAscore | 3.36 |
| Similarity | 0.67 |
![N=C(Cc1c[nH]c2ccccc12)c1ccc(C(=O)O)o1](/api/molecule.svg?smiles=N%3DC%28Cc1c%5BnH%5Dc2ccccc12%29c1ccc%28C%28%3DO%29O%29o1&width=400&height=250)
| MolWeight | 268.08 |
| TPSA | 90.08 |
| logP | 2.44 |
| QED | 0.63 |
| SAscore | 2.53 |
| Similarity | 0.6 |
![N=C(CC1=CC=C(F)C(Cc2c[nH]c3ccccc23)=CS1)C(=O)O](/api/molecule.svg?smiles=N%3DC%28CC1%3DCC%3DC%28F%29C%28Cc2c%5BnH%5Dc3ccccc23%29%3DCS1%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 342.08 |
| TPSA | 76.94 |
| logP | 4.12 |
| QED | 0.7 |
| SAscore | 3.48 |
| Similarity | 0.57 |
![N=C(Cc1c[nH]c2ccccc12)C(C(=O)O)c1ccc[nH]1](/api/molecule.svg?smiles=N%3DC%28Cc1c%5BnH%5Dc2ccccc12%29C%28C%28%3DO%29O%29c1ccc%5BnH%5D1&width=400&height=250)
| MolWeight | 281.12 |
| TPSA | 92.73 |
| logP | 2.6 |
| QED | 0.54 |
| SAscore | 3.29 |
| Similarity | 0.57 |
![N=C(Cc1c[nH]c2ccccc12)C(=O)ON=C(O)N1CC2CC1C2](/api/molecule.svg?smiles=N%3DC%28Cc1c%5BnH%5Dc2ccccc12%29C%28%3DO%29ON%3DC%28O%29N1CC2CC1C2&width=400&height=250)
| MolWeight | 326.14 |
| TPSA | 101.77 |
| logP | 2.02 |
| QED | 0.35 |
| SAscore | 3.97 |
| Similarity | 0.55 |
![N=C(Cc1c[nH]c2ccccc12)C(=O)Oc1ccc(C(=O)O)cc1](/api/molecule.svg?smiles=N%3DC%28Cc1c%5BnH%5Dc2ccccc12%29C%28%3DO%29Oc1ccc%28C%28%3DO%29O%29cc1&width=400&height=250)
| MolWeight | 322.1 |
| TPSA | 103.24 |
| logP | 3.51 |
| QED | 0.38 |
| SAscore | 2.34 |
| Similarity | 0.55 |
![N=C(Cc1c[nH]c2ccccc12)C(=O)ON=C(C(=O)O)c1ccc[nH]1](/api/molecule.svg?smiles=N%3DC%28Cc1c%5BnH%5Dc2ccccc12%29C%28%3DO%29ON%3DC%28C%28%3DO%29O%29c1ccc%5BnH%5D1&width=400&height=250)
| MolWeight | 338.1 |
| TPSA | 131.39 |
| logP | 2.4 |
| QED | 0.31 |
| SAscore | 3.13 |
| Similarity | 0.55 |
![N=C(Cc1c[nH]c2ccccc12)C(=O)ON=C(O)Cc1c[nH]cn1](/api/molecule.svg?smiles=N%3DC%28Cc1c%5BnH%5Dc2ccccc12%29C%28%3DO%29ON%3DC%28O%29Cc1c%5BnH%5Dcn1&width=400&height=250)
| MolWeight | 325.12 |
| TPSA | 127.21 |
| logP | 1.9 |
| QED | 0.24 |
| SAscore | 3.37 |
| Similarity | 0.54 |
![CCC1(NOC(=O)C(=N)Cc2c[nH]c3ccccc23)CC(=O)C1](/api/molecule.svg?smiles=CCC1%28NOC%28%3DO%29C%28%3DN%29Cc2c%5BnH%5Dc3ccccc23%29CC%28%3DO%29C1&width=400&height=250)
| MolWeight | 313.14 |
| TPSA | 95.04 |
| logP | 1.96 |
| QED | 0.56 |
| SAscore | 3.28 |
| Similarity | 0.54 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 202.21 | ??? | |||
| Molecular Refractivity (MR) | 57.365 | ??? | |||
| Volume | 179 | ??? | |||
| Density | 1.13 | ??? | |||
| pKa | 7.046 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 2 | ??? | |||
| nHD | 3 | ??? | |||
| nRot | 3 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 4 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 12 | ??? | |||
| Flexibility | 0.25 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 76.94 | ??? | |||
| logS | -2.586 | ??? | |||
| logP | 1.815 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.664 | ??? | |||
| SAscore | 2.372 | ??? | |||
| SCscore | 2.015 | ??? | |||
| Fsp3 | 0.091 | ??? | |||
| NPscore | 0.097 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| 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 | 1.032 | ??? | |||
| MDCK Permeability | -1.1e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 55.451% | ??? | |||
| VD | 1.394 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 43.103% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | + | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.642 | ??? | |||
| T1/2 | 0.188 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | + | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.325 | ??? | |||
| IGC50 | 0.156 | ??? | |||
| LC50FM | 3.885 | ??? | |||
| LC50DM | 9.857 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 3 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
