| Compound Information | SONAR Target prediction | | Name: | ESTRADIOL DIACETATE | | Unique Identifier: | SPE01501180 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 328.233 g/mol | | X log p: | 7.051 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 52.6 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 4 | | Rotatable Bond Count: | 4 | | Canonical Smiles: | CC(=O)OC1CCC2C3CCc4cc(OC(C)=O)ccc4C3CCC12C | | Source: | semisynthetic | | Reference: | Helv Chim Acta 20: 263, 1237 (1937); Biochem J 32: 1273 (1938) ; Arch Exp Pathol
PharmaKol 220: 378 (1953) | | Therapeutics: | estrogen |
| Species: |
4932 |
| Condition: |
MT2481-pdr1pdr3-1st |
| Replicates: |
2 |
| Raw OD Value: r im |
0.5661±0.0174655 |
| Normalized OD Score: sc h |
0.8958±0.0119756 |
| Z-Score: |
-4.8510±0.385224 |
| p-Value: |
0.00000249096 |
| Z-Factor: |
-0.0683556 |
| Fitness Defect: |
12.9028 |
| Bioactivity Statement: |
Active |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 8|D11 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.10 Celcius | | Date: | 2008-01-25 YYYY-MM-DD | | Plate CH Control (+): | 0.040150000000000005±0.00117 | | Plate DMSO Control (-): | 0.6094250000000001±0.01417 | | Plate Z-Factor: | 0.9269 |
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ps
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| 3264 |
(3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate |
| 66431 |
[(8S,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1
7-yl] acetate |
| 249700 |
(3-acetyloxy-13-methyl-17-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)
acetate |
| 251111 |
[(8S,9S,13S,14S,17S)-3-acetyloxy-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthr
en-17-yl] acetate |
| 266197 |
(3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl) acetate |
| 3494502 |
(3-acetyloxy-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate |
| internal high similarity DBLink | Rows returned: 1 | |
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