| Compound Information | SONAR Target prediction | | Name: | ESTRIOL METHYL ETHER | | Unique Identifier: | SPE01501178 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 276.202 g/mol | | X log p: | 6.939 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 9.23 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 3 | | Rotatable Bond Count: | 1 | | Canonical Smiles: | COc1ccc2C3CCC4(C)C(O)C(O)CC4C3CCc2c1 | | Source: | semisynthetic | | Reference: | J Steroid Biochem 20: 945 (1984) | | Therapeutics: | estrogen |
| Species: |
4932 |
| Condition: |
NAT1 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7187±0.00954594 |
| Normalized OD Score: sc h |
0.9926±0.00124291 |
| Z-Score: |
-0.4364±0.088965 |
| p-Value: |
0.663206 |
| Z-Factor: |
-14.0698 |
| Fitness Defect: |
0.4107 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 6|E11 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 26.30 Celcius | | Date: | 2008-06-26 YYYY-MM-DD | | Plate CH Control (+): | 0.040624999999999994±0.00048 | | Plate DMSO Control (-): | 0.70285±0.02284 | | Plate Z-Factor: | 0.9051 |
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ps
pdf |
| 15121 |
(16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol |
| 21185 |
(16S,17R)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-dio
l |
| 23434 |
(16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol |
| 225728 |
3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol |
| 242862 |
(8S,9S,13S,14S,16S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
-16,17-diol |
| 242863 |
(8S,9S,13S,14S,16S,17R)-16-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phen
anthrene-16,17-diol |
| internal high similarity DBLink | Rows returned: 5 | |
| active | Cluster 3283 | Additional Members: 12 | Rows returned: 7 | 1 2 Next >> |
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