Back |Pangu Molecule OptimizerBack |Pangu Molecule OptimizerC(=O)O](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28N%29C%28%3DO%29O&width=600&height=600 "CC(=N)NCCC[C@H](N)C(=O)O")
C(=O)OCC(=O)O](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28N%29C%28%3DO%29OCC%28%3DO%29O&width=400&height=250)
| MolWeight | 231.12 |
| TPSA | 125.5 |
| logP | -1.38 |
| QED | 0.2 |
| SAscore | 3.19 |
| Similarity | 0.62 |
C(=O)OC1CC1](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28N%29C%28%3DO%29OC1CC1&width=400&height=250)
| MolWeight | 213.15 |
| TPSA | 88.2 |
| logP | 0.08 |
| QED | 0.26 |
| SAscore | 3.28 |
| Similarity | 0.58 |
CCC[C@H](C)C(=O)O](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28N%29CCC%5BC%40H%5D%28C%29C%28%3DO%29O&width=400&height=250)
| MolWeight | 243.19 |
| TPSA | 99.2 |
| logP | 0.87 |
| QED | 0.28 |
| SAscore | 3.58 |
| Similarity | 0.55 |
c1ccccc1](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28N%29c1ccccc1&width=400&height=250)
| MolWeight | 205.16 |
| TPSA | 61.9 |
| logP | 1.35 |
| QED | 0.39 |
| SAscore | 2.8 |
| Similarity | 0.4 |
C(=O)ONC1CCCC1](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28C%29C%28%3DO%29ONC1CCCC1&width=400&height=250)
| MolWeight | 255.19 |
| TPSA | 74.21 |
| logP | 2.34 |
| QED | 0.28 |
| SAscore | 3.57 |
| Similarity | 0.37 |
CCCNC(=N)COC(=O)[C@@H](N)CCCNC(C)=N](/api/molecule.svg?smiles=CCC%5BC%40%40H%5D%28N%29CCCNC%28%3DN%29COC%28%3DO%29%5BC%40%40H%5D%28N%29CCCNC%28C%29%3DN&width=400&height=250)
| MolWeight | 342.27 |
| TPSA | 150.1 |
| logP | 0.84 |
| QED | 0.13 |
| SAscore | 3.99 |
| Similarity | 0.37 |
C(=O)ONCCCC1(N)CCC1](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28C%29C%28%3DO%29ONCCCC1%28N%29CCC1&width=400&height=250)
| MolWeight | 298.24 |
| TPSA | 100.23 |
| logP | 2.15 |
| QED | 0.21 |
| SAscore | 3.84 |
| Similarity | 0.35 |
C(=O)OCC(=N)NCCCc1ccccc1](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28N%29C%28%3DO%29OCC%28%3DN%29NCCCc1ccccc1&width=400&height=250)
| MolWeight | 347.23 |
| TPSA | 124.08 |
| logP | 1.02 |
| QED | 0.18 |
| SAscore | 3.27 |
| Similarity | 0.35 |
C(=O)OCC(=N)NCCC[C@H](C)NN=C(O)C1=CC=C1](/api/molecule.svg?smiles=CC%28%3DN%29NCCC%5BC%40H%5D%28N%29C%28%3DO%29OCC%28%3DN%29NCCC%5BC%40H%5D%28C%29NN%3DC%28O%29C1%3DCC%3DC1&width=400&height=250)
| MolWeight | 407.26 |
| TPSA | 168.7 |
| logP | 1.18 |
| QED | 0.07 |
| SAscore | 4.54 |
| Similarity | 0.34 |
C(=O)OCC(=O)NCCCC(C)CN=C(N)c1ccsc1](/api/molecule.svg?smiles=CC%28%3DO%29NCCC%5BC%40H%5D%28N%29C%28%3DO%29OCC%28%3DO%29NCCCC%28C%29CN%3DC%28N%29c1ccsc1&width=400&height=250)
| MolWeight | 439.23 |
| TPSA | 148.9 |
| logP | 0.8 |
| QED | 0.15 |
| SAscore | 3.57 |
| Similarity | 0.23 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 173.22 | ??? | |||
| Molecular Refractivity (MR) | 46.249 | ??? | |||
| Volume | 171 | ??? | |||
| Density | 1.013 | ??? | |||
| pKa | 10.217 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 4 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 0 | ??? | |||
| MaxRing | 0 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 2 | ??? | |||
| Flexibility | 2.5 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 99.2 | ??? | |||
| logS | -1.087 | ??? | |||
| logP | -0.235 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.262 | ??? | |||
| SAscore | 3.192 | ??? | |||
| SCscore | 2.164 | ??? | |||
| Fsp3 | 0.714 | ??? | |||
| NPscore | 1.252 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.186 | ??? | |||
| MDCK Permeability | -3.6e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | +++ | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 0.000% | ??? | |||
| VD | 1.325 | ??? | |||
| BBB Penetration | -- | ??? | |||
| Fu | 100.000% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.139 | ??? | |||
| T1/2 | 0.006 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | -- | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.161 | ??? | |||
| IGC50 | -0.629 | ??? | |||
| LC50FM | 3.542 | ??? | |||
| LC50DM | 8.866 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | - | ??? | |||
| HIV inhibitor | --- | ??? | |||
