Molecular Identity
Allopregnanolone
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 92786
Brexanolone is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as an antidepressant, a sedative, an intravenous anaesthetic, a GABA modulator and a human metabolite.
2D Structure
Properties
C21H34O2
Molecular Formula
318.50
Molecular Weight
g/mol
318.2559
Exact Mass
Da
4.9
XLogP
Drug-like (Lipinski: < 5)
37.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
2
H-Bond Acceptors
500
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)CIsomeric SMILES
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)CSynonyms(20)
Allopregnanolone516-54-1BrexanoloneAllotetrahydroprogesterone3alpha-hydroxy-5alpha-pregnan-20-one3alpha,5alpha-THPAllopregnan-3alpha-ol-20-onebrexanolona3alpha-OH DHP3alpha-Hydroxy-5alpha-dihydroprogesteroneS39XZ5QV8YCHEMBL207538CHEBI:50169DEA NO. 2400DTXSID901016239
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Allopregnanolone
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