| Compound Information | SONAR Target prediction | | Name: | Estriol | | Unique Identifier: | Prest1161 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | C18H24O3 | | Molecular Weight: | 267.215 g/mol | | X log p: | 6.447 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 0 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 3 | | Rotatable Bond Count: | 0 | | Canonical Smiles: | CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O | | Generic_name: | 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL | | Chemical_iupac_name: | ESTRIOL | | Drug_type: | Experimental | | Kegg_compound_id: | C05141 | | Drugbank_id: | EXPT01361 | | Logp: | 2.337 | | Cas_registry_number: | 50-27-1 | | Drug_category: | Cytochrome P450 51 inhibitor | | Organisms_affected: | -1 |
| Species: |
9606 |
| Condition: |
TMPPre001 |
| Replicates: |
2 |
| Raw OD Value: r im |
810.0000±0 |
| Normalized OD Score: sc h |
0.9867±0 |
| Z-Score: |
-0.2991±0 |
| p-Value: |
0.764896 |
| Z-Factor: |
-18.331 |
| Fitness Defect: |
0.268 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | Prestwick | | Plate Number and Position: | 14|F7 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 0 nm | | Robot Temperature: | 23.60 Celcius | | Date: | 2006-10-10 YYYY-MM-DD | | Plate CH Control (+): | 666±537.71391 | | Plate DMSO Control (-): | 769.5±270.43450 | | Plate Z-Factor: | -41.4809 |
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ps
pdf |
| 3269 |
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol |
| 5756 |
(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol |
| 27067 |
(16R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol |
| 68929 |
(8S,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol |
| 197991 |
(8S,9S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol |
| 256737 |
(8S,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol |
| internal high similarity DBLink | Rows returned: 0 | |
| active | Cluster 13982 | Additional Members: 12 | Rows returned: 4 | |
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