Identification
- Generic Name
- Bolasterone
- DrugBank Accession Number
- DB01471
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Bolasterone (DB01471)
- Weight
- Average: 316.4776
Monoisotopic: 316.240230268 - Chemical Formula
- C21H32O2
- Synonyms
- Bolasterone
- External IDs
- NSC-66233
- U-19763
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareBeclomethasone dipropionate The risk or severity of edema formation can be increased when Bolasterone is combined with Beclomethasone dipropionate. Betamethasone The risk or severity of edema formation can be increased when Bolasterone is combined with Betamethasone. Betamethasone phosphate The risk or severity of edema formation can be increased when Bolasterone is combined with Betamethasone phosphate. Budesonide The risk or severity of edema formation can be increased when Bolasterone is combined with Budesonide. Ciclesonide The risk or severity of edema formation can be increased when Bolasterone is combined with Ciclesonide. Clobetasol propionate The risk or severity of edema formation can be increased when Bolasterone is combined with Clobetasol propionate. Corticotropin The risk or severity of edema formation can be increased when Bolasterone is combined with Corticotropin. Corticotropin zinc hydroxide The risk or severity of edema formation can be increased when Bolasterone is combined with Corticotropin zinc hydroxide. Cortisone acetate The risk or severity of edema formation can be increased when Bolasterone is combined with Cortisone acetate. Deflazacort The risk or severity of edema formation can be increased when Bolasterone is combined with Deflazacort. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - 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
- 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
- ZINC
- ZINC000004215039
- Wikipedia
- Bolasterone
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 164 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 0.0112 mg/mL ALOGPS logP 3.55 ALOGPS logP 3.93 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 18.8 Chemaxon pKa (Strongest Basic) -0.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 93.62 m3·mol-1 Chemaxon Polarizability 37.53 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9774 Caco-2 permeable + 0.8737 P-glycoprotein substrate Substrate 0.6431 P-glycoprotein inhibitor I Inhibitor 0.5981 P-glycoprotein inhibitor II Non-inhibitor 0.732 Renal organic cation transporter Non-inhibitor 0.757 CYP450 2C9 substrate Non-substrate 0.8075 CYP450 2D6 substrate Non-substrate 0.8604 CYP450 3A4 substrate Substrate 0.7916 CYP450 1A2 substrate Non-inhibitor 0.8619 CYP450 2C9 inhibitor Non-inhibitor 0.8844 CYP450 2D6 inhibitor Non-inhibitor 0.951 CYP450 2C19 inhibitor Non-inhibitor 0.6629 CYP450 3A4 inhibitor Non-inhibitor 0.8713 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8711 Ames test Non AMES toxic 0.9429 Carcinogenicity Non-carcinogens 0.9361 Biodegradation Not ready biodegradable 0.9494 Rat acute toxicity 2.0516 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.886 hERG inhibition (predictor II) Non-inhibitor 0.7219
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51