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: Synonyms(20)
Allopregnanolone516-54-1BrexanoloneAllotetrahydroprogesterone3alpha-hydroxy-5alpha-pregnan-20-one3alpha,5alpha-THPbrexanolona3alpha-OH DHPbrexanolonum3alpha-Hydroxy-5alpha-dihydroprogesterone(3alpha,5alpha)-3-hydroxypregnan-20-oneS39XZ5QV8Y1-[(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]ethanoneCHEBI:50169Pregnan-20-one, 3-hydroxy-, (3-alpha,5-alpha)-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Allopregnanolone
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