| Compound Information | SONAR Target prediction | | Name: | PREGNENOLONE | | Unique Identifier: | SPE01500645 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 284.224 g/mol | | X log p: | 1.745 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 17.07 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 2 | | Rotatable Bond Count: | 1 | | Canonical Smiles: | CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C | | Source: | semisynthetic | | Therapeutics: | glucocortcoid, antiinflammatory | | Generic_name: | 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE | | Chemical_iupac_name: | 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE | | Drug_type: | Experimental | | Drugbank_id: | EXPT00519 | | Logp: | 3.73 | | Drug_category: | Isomerase inhibitor | | Organisms_affected: | -1 |
| Species: |
4932 |
| Condition: |
MSN5 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.6572±0.010253 |
| Normalized OD Score: sc h |
0.9579±0.00576319 |
| Z-Score: |
-2.0516±0.174321 |
| p-Value: |
0.041723 |
| Z-Factor: |
-1.05967 |
| Fitness Defect: |
3.1767 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 3|F8 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.50 Celcius | | Date: | 2008-02-29 YYYY-MM-DD | | Plate CH Control (+): | 0.040375±0.00105 | | Plate DMSO Control (-): | 0.664±0.01619 | | Plate Z-Factor: | 0.9253 |
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ps
pdf |
| 76 |
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one |
| 1027 |
1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)
ethanone |
| 5881 |
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phe
nanthren-17-one |
| 8955 |
1-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthren-17-yl]ethanone |
| 101465 |
(2S)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H
-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one |
| 134506 |
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phe
nanthren-17-one |
| internal high similarity DBLink | Rows returned: 3 | |
| active | Cluster 7902 | Additional Members: 9 | Rows returned: 3 | |
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