NAV

Bolasterone

Identification

Generic Name
Bolasterone
DrugBank Accession Number
DB01471
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 316.4776
Monoisotopic: 316.240230268
Chemical Formula
C21H32O2
Synonyms
  • Bolasterone
External IDs
  • NSC-66233
  • U-19763
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
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Beclomethasone dipropionateThe risk or severity of edema formation can be increased when Bolasterone is combined with Beclomethasone dipropionate.
BetamethasoneThe risk or severity of edema formation can be increased when Bolasterone is combined with Betamethasone.
Betamethasone phosphateThe risk or severity of edema formation can be increased when Bolasterone is combined with Betamethasone phosphate.
BudesonideThe risk or severity of edema formation can be increased when Bolasterone is combined with Budesonide.
CiclesonideThe risk or severity of edema formation can be increased when Bolasterone is combined with Ciclesonide.
Food Interactions
Not Available

Categories

Drug Categories
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 delta-4-steroids / 17-hydroxysteroids / Delta-4-steroids / Cyclohexenones / Tertiary alcohols / Cyclic alcohols and derivatives / Organic oxides / Hydrocarbon derivatives
Substituents
17-hydroxysteroid / 3-oxo-delta-4-steroid / 3-oxosteroid / Alcohol / Aliphatic homopolycyclic compound / Androgen-skeleton / Carbonyl group / Cyclic alcohol / Cyclic ketone / Cyclohexenone
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
3-hydroxy steroid (CHEBI:34583) / C19 steroids (androgens) and derivatives (LMST02020017)
Affected organisms
Not Available

Chemical Identifiers

UNII
T7ZM08F7FU
CAS number
1605-89-6
InChI Key
IVFYLRMMHVYGJH-VLOLGRDOSA-N
InChI
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1
IUPAC Name
(1S,3aS,3bR,4R,9aR,9bS,11aS)-1-hydroxy-1,4,9a,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
SMILES
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](C)CC2=CC(=O)CC[C@]12C

References

General References
Not Available
Human Metabolome Database
HMDB0006048
KEGG Drug
D03144
KEGG Compound
C14475
PubChem Compound
102146
PubChem Substance
46504950
ChemSpider
92280
BindingDB
50423546
ChEBI
34583
ChEMBL
CHEMBL259548
ZINC
ZINC000004215039
Wikipedia
Bolasterone

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)164 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.0112 mg/mLALOGPS
logP3.55ALOGPS
logP3.93Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)18.8Chemaxon
pKa (Strongest Basic)-0.53Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity93.62 m3·mol-1Chemaxon
Polarizability37.53 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9774
Caco-2 permeable+0.8737
P-glycoprotein substrateSubstrate0.6431
P-glycoprotein inhibitor IInhibitor0.5981
P-glycoprotein inhibitor IINon-inhibitor0.732
Renal organic cation transporterNon-inhibitor0.757
CYP450 2C9 substrateNon-substrate0.8075
CYP450 2D6 substrateNon-substrate0.8604
CYP450 3A4 substrateSubstrate0.7916
CYP450 1A2 substrateNon-inhibitor0.8619
CYP450 2C9 inhibitorNon-inhibitor0.8844
CYP450 2D6 inhibitorNon-inhibitor0.951
CYP450 2C19 inhibitorNon-inhibitor0.6629
CYP450 3A4 inhibitorNon-inhibitor0.8713
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8711
Ames testNon AMES toxic0.9429
CarcinogenicityNon-carcinogens0.9361
BiodegradationNot ready biodegradable0.9494
Rat acute toxicity2.0516 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.886
hERG inhibition (predictor II)Non-inhibitor0.7219
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f79-0292000000-d45cc06905f97c71acb7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0091000000-19c0f3e2077e5f14b7a8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-aab07221f8537866da06
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-4951000000-c86135f01acab0cf69db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-8bde1a0a99862044b1b9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0198000000-a54942a8aeece6d5c01d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01oy-2900000000-ce2fd27c7de7ee395ce0
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]-185.3257644
predicted
DarkChem Lite v0.1.0
[M-H]-185.7941644
predicted
DarkChem Lite v0.1.0
[M-H]-178.41876
predicted
DeepCCS 1.0 (2019)
[M+H]+186.1394644
predicted
DarkChem Lite v0.1.0
[M+H]+185.8724644
predicted
DarkChem Lite v0.1.0
[M+H]+180.31416
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.5137644
predicted
DarkChem Lite v0.1.0
[M+Na]+185.4608644
predicted
DarkChem Lite v0.1.0
[M+Na]+186.42375
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51