| Compound Information | SONAR Target prediction | | Name: | Estropipate | | Unique Identifier: | Prest1104 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | C22H32N2O5S | | Molecular Weight: | 407.336 g/mol | | X log p: | 4.253 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 68.82 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 5 | | Rotatable Bond Count: | 2 | | Canonical Smiles: | CC12CCC3C(CCc4cc(OS(O)(=O)=O)ccc34)C1CCC2=O.C1CNCCN1 |
| Species: |
9606 |
| Condition: |
TMPPre001 |
| Replicates: |
2 |
| Raw OD Value: r im |
1886.0000±0 |
| Normalized OD Score: sc h |
0.9406±0 |
| Z-Score: |
-1.3379±0 |
| p-Value: |
0.180927 |
| Z-Factor: |
-23.4224 |
| Fitness Defect: |
1.7097 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Prestwick | | Plate Number and Position: | 9|E9 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 0 nm | | Robot Temperature: | 24.30 Celcius | | Date: | 2006-10-10 YYYY-MM-DD | | Plate CH Control (+): | 934.5±887.42587 | | Plate DMSO Control (-): | 1947.5±635.64730 | | Plate Z-Factor: | -4.7271 |
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ps
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| DBLink | Rows returned: 3 | |
| 23703 |
(9S,14S)-13-methyl-17-oxo-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;
piperazine |
| 441402 |
(8S,9S,14S)-13-methyl-17-oxo-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;
piperazine |
| 5284555 |
(8S,9S,13S,14S)-13-methyl-17-oxo-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;
piperazine |
| internal high similarity DBLink | Rows returned: 0 | |
| active | Cluster 13348 | Additional Members: 15 | Rows returned: 3 | |
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