| Compound Information | SONAR Target prediction |
| Name: | Dihydroergotamine tartrate |
| Unique Identifier: | Prest172 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C70H80N10O16 |
| Molecular Weight: | 1240.84 g/mol |
| X log p: | 16.14 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 70.16 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 10 |
| Rotatable Bond Count: | 5 |
| Canonical Smiles: | CN1CC(CC2C1Cc1cnc3cccc2c13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2 C1=O.CN1CC(CC2C1Cc1cnc3cccc2c13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3cccc c3)N2C1=O.OC(C(O)C(O)=O)C(O)=O |
| Found: 3 nonactive as graph: single | with analogs | 1 2 3 Next >> |
| Species: | 9606 |
| Condition: | TMPPre001 |
| Replicates: | 2 |
| Raw OD Value: r im | 2077.0000±0 |
| Normalized OD Score: sc h | 1.0154±0 |
| Z-Score: | 0.3461±0 |
| p-Value: | 0.729232 |
| Z-Factor: | -6.49804 |
| Fitness Defect: | 0.3158 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 0 |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 1 | Additional Members: 50 | Rows returned: 14 | << Back 1 2 3 Next >> |
| LAT007E08 | 0 |
| SPE01504105 | 0 |
| LAT007C07 | 0 |
| LAT007H06 | 0 |
| LAT007G06 | 0 |
| SPE01500206 | 0 |
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