8-[(E)-2-phenylethenyl]-6-piperidin-1-yl-7H-purine
Formula:C18H19N5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
8-[(E)-2-phenylethenyl]-6-piperidin-1-yl-7H-purine is a drug-like molecule.
| MolName | 8-[(E)-2-phenylethenyl]-6-piperidin-1-yl-7H-purine |
| MolecularFormula | C18H19N5 |
| Smiles | C(CC1)CCN1c1ncnc2c1[nH]c(/C=C/c1ccccc1)n2 |
| InChI | InChI=1S/C18H19N5/c1-3-7-14(8-4-1)9-10-15-21-16-17(22-15)19-13-20-18(16)23-11-5-2-6-12-23/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,19,20,21,22) |
| InChIK | RUFZKOGGPWYANV-UHFFFAOYSA-N |
| TotalMolweight | 305.384 |
| Molweight | 305.384 |
| MonoisotopicMass | 305.164045 |
| CLogP | 3.2598 |
| CLogS | -4.605 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 245.57 |
| Relative PSA | 0.20544 |
| PolarSurfaceArea | 57.7 |
| Druglikeness | 1.1411 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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