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19-Nor-5-androstenediol

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Overview

Structure
DrugBank ID
DB01455
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
19-Nor-5-androstenediol
DrugBank Accession Number
DB01455
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 276.4137
Monoisotopic: 276.20893014
Chemical Formula
C18H28O2
Synonyms
Not Available
External IDs
  • J1.680.819I
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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
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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 estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Estrane steroids
Direct Parent
Estrogens and derivatives
Alternative Parents
3-beta-hydroxysteroids / 3-beta-hydroxy delta-5-steroids / 17-hydroxysteroids / Delta-5-steroids / Secondary alcohols / Cyclic alcohols and derivatives / Hydrocarbon derivatives
Substituents
17-hydroxysteroid / 3-beta-hydroxy-delta-5-steroid / 3-beta-hydroxysteroid / 3-hydroxy-delta-5-steroid / 3-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Cyclic alcohol / Delta-5-steroid / Estrogen-skeleton
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
C18 steroids (estrogens) and derivatives (LMST02010050)
Affected organisms
Not Available

Chemical Identifiers

UNII
5N0V272KSA
CAS number
25975-59-1
InChI Key
VVUQRXPUVKXAIO-XFUVECHXSA-N
InChI
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
IUPAC Name
(1S,3aS,3bR,7S,9aR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,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@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]

References

General References
Not Available
Human Metabolome Database
HMDB0004590
PubChem Compound
9900246
PubChem Substance
46507256
ChemSpider
8075901
BindingDB
50423550
ChEMBL
CHEMBL259126
ZINC
ZINC000012496354
Wikipedia
19-Nor-5-androstenediol

Clinical Trials

Clinical Trials
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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 Solubility0.0645 mg/mLALOGPS
logP3.06ALOGPS
logP2.5Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)18.23Chemaxon
pKa (Strongest Basic)-0.77Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity81.01 m3·mol-1Chemaxon
Polarizability33.21 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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00l2-1290000000-79238caefbd6e0af9fc1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0090000000-5fc20ed1f10c797911e2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-5664404c570b788f6a69
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-0590000000-712a037c878dddc92f10
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-96566902a811b5cb87e8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-2f7377148c488d486e53
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ftb-1900000000-31ff2331b494fc07d731
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]-176.0675871
predicted
DarkChem Lite v0.1.0
[M-H]-173.71352
predicted
DeepCCS 1.0 (2019)
[M+H]+176.0332871
predicted
DarkChem Lite v0.1.0
[M+H]+175.79713
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.6479871
predicted
DarkChem Lite v0.1.0
[M+Na]+181.76744
predicted
DeepCCS 1.0 (2019)

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