Bolasterone

Identification

Name
Bolasterone
Accession Number
DB01471
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-66233 / U-19763
Categories
UNII
T7ZM08F7FU
CAS number
1605-89-6
Weight
Average: 316.4776
Monoisotopic: 316.240230268
Chemical Formula
C21H32O2
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,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
AldosteroneThe risk or severity of edema formation can be increased when Bolasterone is combined with Aldosterone.
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.
ClobetasolThe risk or severity of edema formation can be increased when Bolasterone is combined with Clobetasol.
Clocortolone acetateThe risk or severity of edema formation can be increased when Bolasterone is combined with Clocortolone acetate.
CloprednolThe risk or severity of edema formation can be increased when Bolasterone is combined with Cloprednol.
CorticotropinThe risk or severity of edema formation can be increased when Bolasterone is combined with Corticotropin.
Food Interactions
Not Available

References

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

Clinical Trials

Clinical Trials
Not Available

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)19.56ChemAxon
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
Polarizability37.54 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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Androgen-skeleton / 3-oxo-delta-4-steroid / 3-oxosteroid / Hydroxysteroid / Oxosteroid / 17-hydroxysteroid / Delta-4-steroid / Cyclohexenone / Tertiary alcohol / Cyclic alcohol
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
3-hydroxy steroid (CHEBI:34583) / C19 steroids (androgens) and derivatives (LMST02020017)

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:01