NAV

Pregnenolone acetate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Pregnenolone acetate
DrugBank Accession Number
DB14626
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 358.522
Monoisotopic: 358.250794955
Chemical Formula
C23H34O3
Synonyms
  • 3beta-Hydroxypregn-5-en-20-one acetate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Active Moieties
NameKindUNIICASInChI Key
Pregnenoloneprodrug73R90F7MQ8145-13-1ORNBQBCIOKFOEO-QGVNFLHTSA-N

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Steroid esters
Direct Parent
Steroid esters
Alternative Parents
Pregnane steroids / 20-oxosteroids / Delta-5-steroids / Ketones / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives
Substituents
20-oxosteroid / Aliphatic homopolycyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Delta-5-steroid / Hydrocarbon derivative / Ketone / Monocarboxylic acid or derivatives / Organic oxide
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
steroid ester (CHEBI:34930)
Affected organisms
Not Available

Chemical Identifiers

UNII
0G0WWV404B
CAS number
1778-02-5
InChI Key
CRRKVZVYZQXICQ-RJJCNJEVSA-N
InChI
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
IUPAC Name
(1S,3aS,3bS,7S,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate
SMILES
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O

References

General References
Not Available
KEGG Compound
C14658
ChemSpider
2005918
ChEBI
34930
ChEMBL
CHEMBL1892286
ZINC
ZINC000003860692
Wikipedia
Pregnenolone_acetate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00188 mg/mLALOGPS
logP4.51ALOGPS
logP4.02Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)19.4Chemaxon
pKa (Strongest Basic)-6.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area43.37 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity102.91 m3·mol-1Chemaxon
Polarizability42.51 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0a4i-2910100000-9e9ea71aec1590d8212a
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0ac0-2920000000-91a0ffc83303872589c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0229000000-eb849b69a469a2245e4f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9003000000-7596e6d29264566c4948
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pbd-0393000000-d08d27a5108cea904979
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-6049000000-802d7946cc05df80ec93
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-6049000000-3e022c51247127de479a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pdj-1941000000-99dabf4b5e05202b53eb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.7680539
predicted
DarkChem Lite v0.1.0
[M-H]-186.6179
predicted
DeepCCS 1.0 (2019)
[M+H]+203.3876539
predicted
DarkChem Lite v0.1.0
[M+H]+188.51332
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.5376539
predicted
DarkChem Lite v0.1.0
[M+Na]+194.29124
predicted
DeepCCS 1.0 (2019)

Drug created at August 31, 2018 22:40 / Updated at June 12, 2020 16:53