3BETA,20BETA-DIHYDROXY-16ALPHA-[2(2-HYDROXYETHOXY)-ETHOXY]-PREGN-5-EN

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MVBPJOVVSQJJEM-PKMWNNFBSA-N
Smiles C[C@H](O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OCCOCCO
InChI
InChI=1S/C25H42O5/c1-16(27)23-22(30-13-12-29-11-10-26)15-21-19-5-4-17-14-18(28)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,26-28H,5-15H2,1-3H3/t16-,18-,19+,20-,21-,22+,23-,24-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H42O5
Molecular Weight 422.6
AlogP 2.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 79.15
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - -24--9

Cross References

Resources Reference
ChEMBL CHEMBL2261225
PubChem 76315659
CONTENTS