NAV

1-Androstenedione

Identification

Generic Name
1-Androstenedione
DrugBank Accession Number
DB01451
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 286.415
Monoisotopic: 286.193280077
Chemical Formula
C19H26O2
Synonyms
  • 5alpha-androst-1-ene-3,17-dione
External IDs
  • J79.663H
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Androstane steroids
Direct Parent
Androgens and derivatives
Alternative Parents
3-oxo-5-alpha-steroids / 3-oxo delta-1-steroids / 17-oxosteroids / Delta-1-steroids / Cyclohexenones / Organic oxides / Hydrocarbon derivatives
Substituents
17-oxosteroid / 3-oxo-5-alpha-steroid / 3-oxo-delta-1-steroid / 3-oxosteroid / Aliphatic homopolycyclic compound / Androgen-skeleton / Carbonyl group / Cyclic ketone / Cyclohexenone / Delta-1-steroid
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
C1091EX356
CAS number
571-40-4
InChI Key
WJIQCDPCDVWDDE-WZNAKSSCSA-N
InChI
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
IUPAC Name
(3aS,3bR,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C=C[C@]12C

References

General References
Not Available
PubChem Compound
11196935
PubChem Substance
46504446
ChemSpider
9372004
ChEBI
133930
ZINC
ZINC000013512012
Wikipedia
1-Androstenedione

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0051 mg/mLALOGPS
logP3.39ALOGPS
logP3.97Chemaxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area34.14 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity83.87 m3·mol-1Chemaxon
Polarizability33.2 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-00dl-1960000000-f8d0024068ac7689e29a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0190000000-3f0e39a859b3efcfe010
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-3c35cfabb8fb0492a166
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-6edab81ffe1794f5fb29
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gi0-2960000000-7da9d9b7c4b451684c65
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0090000000-ff32b6a15cbcd60464c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0910000000-0a87e5912855c5ed89a3
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]-175.5397327
predicted
DarkChem Lite v0.1.0
[M-H]-175.4263327
predicted
DarkChem Lite v0.1.0
[M-H]-172.99265
predicted
DeepCCS 1.0 (2019)
[M+H]+176.2857327
predicted
DarkChem Lite v0.1.0
[M+H]+176.4820327
predicted
DarkChem Lite v0.1.0
[M+H]+175.35063
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.8777327
predicted
DarkChem Lite v0.1.0
[M+Na]+176.1691327
predicted
DarkChem Lite v0.1.0
[M+Na]+181.98277
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51