Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1](/api/molecule.svg?smiles=FC%28F%29%28F%29c1ccc%28CNc2ccc%28Cc3c%5BnH%5Dc4ncc%28Cl%29cc34%29cn2%29cn1&width=600&height=600 "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1")
![N=c1c(Cc2ccc(NCc3ccc(C(F)(F)F)nc3)nc2)c[nH]c2ncc(Cl)nc12](/api/molecule.svg?smiles=N%3Dc1c%28Cc2ccc%28NCc3ccc%28C%28F%29%28F%29F%29nc3%29nc2%29c%5BnH%5Dc2ncc%28Cl%29nc12&width=400&height=250)
| MolWeight | 445.1 |
| TPSA | 103.23 |
| logP | 3.22 |
| QED | 0.43 |
| SAscore | 3.11 |
| Similarity | 0.74 |
![FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4nccnc34)cn2)cn1](/api/molecule.svg?smiles=FC%28F%29%28F%29c1ccc%28CNc2ccc%28Cc3c%5BnH%5Dc4nccnc34%29cn2%29cn1&width=400&height=250)
| MolWeight | 384.13 |
| TPSA | 79.38 |
| logP | 3.1 |
| QED | 0.54 |
| SAscore | 2.75 |
| Similarity | 0.73 |
| MolWeight | 431.11 |
| TPSA | 62.73 |
| logP | 4.58 |
| QED | 0.58 |
| SAscore | 3.1 |
| Similarity | 0.71 |
![FC(F)c1ncc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1](/api/molecule.svg?smiles=FC%28F%29c1ncc%28CNc2ccc%28Cc3c%5BnH%5Dc4ncc%28Cl%29cc34%29cn2%29cn1&width=400&height=250)
| MolWeight | 400.1 |
| TPSA | 79.38 |
| logP | 3.76 |
| QED | 0.5 |
| SAscore | 2.88 |
| Similarity | 0.69 |
![FC(F)(F)C1=CC=C(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)C=NN1](/api/molecule.svg?smiles=FC%28F%29%28F%29C1%3DCC%3DC%28CNc2ccc%28Cc3c%5BnH%5Dc4ncc%28Cl%29cc34%29cn2%29C%3DNN1&width=400&height=250)
| MolWeight | 432.11 |
| TPSA | 77.99 |
| logP | 4.36 |
| QED | 0.55 |
| SAscore | 3.46 |
| Similarity | 0.69 |
![O=c1nc[nH]cc1Cc1ccc(NCc2ccc(C(F)(F)F)nc2)nc1](/api/molecule.svg?smiles=O%3Dc1nc%5BnH%5Dcc1Cc1ccc%28NCc2ccc%28C%28F%29%28F%29F%29nc2%29nc1&width=400&height=250)
| MolWeight | 361.12 |
| TPSA | 83.56 |
| logP | 2.45 |
| QED | 0.73 |
| SAscore | 2.81 |
| Similarity | 0.67 |
![FC(F)(F)c1ccc(CNc2ccc(Cc3cnc4nc[nH]c4c3)cn2)cn1](/api/molecule.svg?smiles=FC%28F%29%28F%29c1ccc%28CNc2ccc%28Cc3cnc4nc%5BnH%5Dc4c3%29cn2%29cn1&width=400&height=250)
| MolWeight | 384.13 |
| TPSA | 79.38 |
| logP | 3.31 |
| QED | 0.54 |
| SAscore | 2.74 |
| Similarity | 0.66 |
![Cn1ncc2cc(Cl)c(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c[nH]cnc21](/api/molecule.svg?smiles=Cn1ncc2cc%28Cl%29c%28Cc3ccc%28NCc4ccc%28C%28F%29%28F%29F%29nc4%29nc3%29c%5BnH%5Dcnc21&width=400&height=250)
| MolWeight | 473.13 |
| TPSA | 84.31 |
| logP | 4.13 |
| QED | 0.42 |
| SAscore | 3.43 |
| Similarity | 0.65 |
![FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4nccn34)cn2)cn1](/api/molecule.svg?smiles=FC%28F%29%28F%29c1ccc%28CNc2ccc%28Cc3c%5BnH%5Dc4nccn34%29cn2%29cn1&width=400&height=250)
| MolWeight | 372.13 |
| TPSA | 70.9 |
| logP | 3.07 |
| QED | 0.56 |
| SAscore | 3.02 |
| Similarity | 0.64 |
| MolWeight | 345.12 |
| TPSA | 63.59 |
| logP | 3.21 |
| QED | 0.77 |
| SAscore | 2.5 |
| Similarity | 0.61 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 417.82 | ??? | |||
| Molecular Refractivity (MR) | 104.712 | ??? | |||
| Volume | 337 | ??? | |||
| Density | 1.24 | ??? | |||
| pKa | 4.891 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 4 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 4 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 9 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 22 | ??? | |||
| Flexibility | 0.227 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 66.49 | ??? | |||
| logS | -5.113 | ??? | |||
| logP | 5.228 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.466 | ??? | |||
| SAscore | 2.653 | ??? | |||
| SCscore | 4.503 | ??? | |||
| Fsp3 | 0.15 | ??? | |||
| NPscore | -1.354 | ??? | |||
| Lipinski Rule | Rejected | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Rejected | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.86 | ??? | |||
| MDCK Permeability | 1.8e-05 | ??? | |||
| Pgp-inhibitor | - | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 90.659% | ??? | |||
| VD | 7.029 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 0.000% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | ++ | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | ++ | ??? | |||
| CYP2C9 substrate | ++ | ??? | |||
| CYP3A4 inhibitor | +++ | ??? | |||
| CYP3A4 substrate | +++ | ??? | |||
| Excretion | |||||
| CL | 1.259 | ??? | |||
| T1/2 | 0.576 | ??? | |||
| Toxicity | |||||
| hERG Blockers | ++ | ??? | |||
| H-HT | - | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | --- | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | -- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 2.163 | ??? | |||
| IGC50 | 2.309 | ??? | |||
| LC50FM | 6.496 | ??? | |||
| LC50DM | 7.436 | ??? | |||
| 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 | 1 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 3 alert(s) | ??? | |||
| NonBiodegradable Rule | 3 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
