1-Androstenediol

Identification

Generic Name
1-Androstenediol
DrugBank Accession Number
DB01503
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
Weight
Average: 290.447
Monoisotopic: 290.224580206
Chemical Formula
C19H30O2
Synonyms
Not Available
External IDs
  • J1.958.985D

Pharmacology

Indication

Not Available

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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-hydroxy delta-1-steroids / 3-beta-hydroxysteroids / 17-hydroxysteroids / Delta-1-steroids / Secondary alcohols / Cyclic alcohols and derivatives / Hydrocarbon derivatives
Substituents
17-hydroxysteroid / 3-beta-hydroxysteroid / 3-hydroxy-delta-1-steroid / 3-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Androgen-skeleton / Cyclic alcohol / Delta-1-steroid / Hydrocarbon derivative
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
V7W74907I7
CAS number
5323-27-3
InChI Key
RZFGPAMUAXASRE-YSZCXEEOSA-N
InChI
InChI=1S/C19H30O2/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/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
IUPAC Name
(1S,3aS,3bR,5aS,7R,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-diol
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)C=C[C@]12C

References

General References
Not Available
PubChem Compound
11300765
PubChem Substance
46508681
ChemSpider
9475742
ZINC
ZINC000055160979
Wikipedia
1-Androstenediol

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 Solubility0.0348 mg/mLALOGPS
logP3.71ALOGPS
logP3Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)17.5Chemaxon
pKa (Strongest Basic)-0.82Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity85.59 m3·mol-1Chemaxon
Polarizability34.68 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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0090000000-a954b8d8aafc5990b90f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-0236af16b2870ba27819
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0590000000-5d14fcd5c0170970ee3a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-0165a880bcbe75122ce7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-997a172495ca8a609a7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-1900000000-1ba7abb5c32fdef72a39
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]-176.3194681
predicted
DarkChem Lite v0.1.0
[M-H]-177.69273
predicted
DeepCCS 1.0 (2019)
[M+H]+175.1144681
predicted
DarkChem Lite v0.1.0
[M+H]+180.08829
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.5314681
predicted
DarkChem Lite v0.1.0
[M+Na]+186.2575
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:10 / Updated at June 12, 2020 16:51