Structure

InChI Key AZFLJNIPTRTECV-FUMNGEBKSA-N
Smile C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
InChI
InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25NO2
Molecular Weight 311.42
AlogP 3.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 61.09
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Endometriosis 3 D004715 ClinicalTrials
Dysmenorrhea 3 D004412 ClinicalTrials
Metrorrhagia 3 D008796 ClinicalTrials
Anorexia Nervosa 2 D000856 ClinicalTrials

Related Entries

Scaffolds

Mixture
Mixture

Cross References

Resources Reference
CAS NUMBER 65928-58-7
ChEBI 70708
ChEMBL CHEMBL1201864
DrugBank DB09123
DrugCentral 871
EPA CompTox DTXSID80891478
FDA SRS 46M3EV8HHE
Guide to Pharmacology 7654
PubChem 68861
SureChEMBL SCHEMBL37293
ZINC ZINC000004215629