| Compound Information | SONAR Target prediction | | Name: | ESTRADIOL METHYL ETHER | | Unique Identifier: | SPE01501183 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 260.202 g/mol | | X log p: | 7.007 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 9.23 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 2 | | Rotatable Bond Count: | 1 | | Canonical Smiles: | COc1ccc2C3CCC4(C)C(O)CCC4C3CCc2c1 | | Source: | semisynthetic | | Reference: | JACS 100: 6218 (1978) | | Therapeutics: | estrogen |
| Species: |
4932 |
| Condition: |
AAT2 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.5956±0.0381838 |
| Normalized OD Score: sc h |
0.8159±0.0398838 |
| Z-Score: |
-9.7575±1.90325 |
| p-Value: |
2.0201e-17 |
| Z-Factor: |
-0.0104635 |
| Fitness Defect: |
38.4408 |
| Bioactivity Statement: |
Active |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 14|B8 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.80 Celcius | | Date: | 2008-04-08 YYYY-MM-DD | | Plate CH Control (+): | 0.040175±0.00071 | | Plate DMSO Control (-): | 0.709125±0.01603 | | Plate Z-Factor: | 0.9318 |
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| 13948 |
(17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol |
| 22205 |
13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol |
| 56775 |
3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol |
| 66432 |
(8S,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol |
| 86584 |
17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol |
| 227596 |
(8S,9S,13R,14S,16S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-o
l |
| internal high similarity DBLink | Rows returned: 5 | |
| active | Cluster 3283 | Additional Members: 12 | Rows returned: 7 | 1 2 Next >> |
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