(3-methyl-5-phenyl-1-adamantyl)methyl (E)-3-phenylprop-2-enoate
Formula:C27H30O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3-methyl-5-phenyl-1-adamantyl)methyl (E)-3-phenylprop-2-enoate is not a drug-like molecule.
| MolName | (3-methyl-5-phenyl-1-adamantyl)methyl (E)-3-phenylprop-2-enoate |
| MolecularFormula | C27H30O2 |
| Smiles | CC(CC(C1)C2)(CC1(COC(/C=C/c1ccccc1)=O)C1)CC12c1ccccc1 |
| InChI | InChI=1S/C27H30O2/c1-25-14-22-15-26(17-25,19-27(16-22,18-25)23-10-6-3-7-11-23)20-29-24(28)13-12-21-8-4-2-5-9-21/h2-13,22H,14-20H2,1H3 |
| InChIK | OLBCEDGRPPJIEM-UHFFFAOYSA-N |
| TotalMolweight | 386.533 |
| Molweight | 386.533 |
| MonoisotopicMass | 386.22458 |
| CLogP | 5.7838 |
| CLogS | -6.121 |
| H Acceptors | 2 |
| TotalSurfaceArea | 299.08 |
| Relative PSA | 0.077036 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -2.1288 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
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