5-anilino-3,8,10-triphenoxypyrene-1,6-dione
Formula:C40H25NO5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-anilino-3,8,10-triphenoxypyrene-1,6-dione is not a drug-like molecule.
| MolName | 5-anilino-3,8,10-triphenoxypyrene-1,6-dione |
| MolecularFormula | C40H25NO5 |
| Smiles | O=C(C=C(c1cc(Oc2ccccc2)c23)Oc4ccccc4)c(c(Nc4ccccc4)c4)c1c2c4C(Oc1ccccc1)=CC3=O |
| InChI | InChI=1S/C40H25NO5/c42-32-23-35(45-27-17-9-3-10-18-27)30-22-36(46-28-19-11-4-12-20-28)40-33(43)24-34(44-26-15-7-2-8-16-26)29-21-31(39(32)37(30)38(29)40)41-25-13-5-1-6-14-25/h1-24,41H |
| InChIK | HWLWTYPHSQBZGY-UHFFFAOYSA-N |
| TotalMolweight | 599.641 |
| Molweight | 599.641 |
| MonoisotopicMass | 599.173274 |
| CLogP | 9.1068 |
| CLogS | -11.353 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 446.28 |
| Relative PSA | 0.15134 |
| PolarSurfaceArea | 73.86 |
| Druglikeness | 0.91394 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.34783 |
| Fragments | 1 |
| Non HAtoms | 46 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 8 |
| Small Rings | 8 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 34 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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