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Pregnanolone

Pregnanolone structure

CAS No:
128-20-1
Formula:
C21H34O2
Chemical Name:
Pregnanolone
Synonyms:
Pregnan-20-one,3-hydroxy-,(3α,5β)-;5β-Pregnan-20-one,3α-hydroxy-;(3α,5β)-3-Hydroxypregnan-20-one;3α-Hydroxy-5β-pregnan-20-one;3α-Hydroxy-5β-tetrahydroprogesterone;Pregnan-3α-ol-20-one;5β-Pregnan-3α-ol-20-one;Pregnanolone;SKF 6455;3α-Hydroxy-20-oxo-5β-pregnane;3α-Hydroxy-5β,17β-pregnan-20-one;5β-Pregnane-3α-ol-20-one;Pregnanolone II;3α,5β-Pregnanolone;U 2340;Eltanolone;KABI 2213;3-Deoxo-3α-hydroxy-5β-dihydroprogesterone;3α,5β-Tetrahydroprogesterone;NSC 82867
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

ChEBI: The 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one.

3alpha-hydroxy-5beta-pregnan-20-one is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as an intravenous anaesthetic, a sedative and a human metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3alpha-hydroxy steroid.|Allopregnanolone is a DEA Schedule IV controlled substance. Substances in the DEA Schedule IV have a low potential for abuse relative to substances in Schedule III.|Eltanolone is under investigation in clinical trial NCT02603926 (Treatment of Fragile-X Associated Tremor/Ataxia Syndrome (FXTAS) With Allopregnanolone).|A pregnane found in the urine of pregnant women and sows. It has anesthetic, hypnotic, and sedative properties.

Pregnanolone Basic Attributes

Molecular Weight：

318.49

Exact Mass：

318.49

UNII：

BXO86P3XXW

DEA Code Number：

2400

NSC Number：

82867

DSSTox ID：

DTXSID1046342

Characteristics

PSA：

37.30000

XLogP3：

4.89

Appearance：

Solid.

Density：

1.0234 (rough estimate)

Melting Point：

149.5 °C

Boiling Point：

397.64°C (rough estimate)

Flash Point：

183.9±13.8 °C

Refractive Index：

1.5344 (estimate)

Storage Conditions：

Store at RT

Vapor Pressure：

3.05E-09mmHg at 25°C

Toxicity：

LD50 in mice, rats (mg/kg): 66 ± 10, 27.5 ± 2.4 i.v. (Gyermek)

Specific rotation：

D23 +59.6° (c = 0.3 in chloroform); D26 +108.5 ±1° (c = 9.23 mg/1.23 ml abs ethanol)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

22-36

RTECS Number：

TU4384000

Marks：

Stability/Shelf Life：

Stable at normal temperatures and pressures.

Precautionary statement(s)：

P281

Hazard Statements：

H351

GHS Classification：

|Warning|H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]|P201, P202, P281, P308+P313, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory.

Drug Information

Drug Indication：

Treatment of postpartum depression

MeSH：

Agents that are capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site. (See all compounds classified as Anesthetics.)

MeSH Entry Terms：

3 alpha Hydroxy 5 alpha pregnan 20 one

DEA Controlled Substances：

Brexanolone|Allopregnanolone|2400|Schedule IV - Substances in the DEA Schedule IV have a low potential for abuse relative to substances in Schedule III.|No

Pregnanolone Use and Manufacturing

Uses

A hyponotic-anaesthetic agent

Use Classification：

Human Drugs -> EU pediatric investigation plans|Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Computed Properties

Molecular Weight:318.5
XLogP3:4.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:318.255880323
Monoisotopic Mass:318.255880323
Topological Polar Surface Area:37.3
Heavy Atom Count:23
Complexity:500
Defined Atom Stereocenter Count:8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Pregnanolone 128-20-1

CAS No.: 128-20-1

Grade: Industrial Grade

Content: 1%

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CAS No.: 128-20-1

Grade: USP / EP / BP / JP Grade

Content: 99%

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