Clostebol

Identification

Name
Clostebol
Accession Number
DB01521
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Z7D4G976SH
CAS number
1093-58-9
Weight
Average: 322.869
Monoisotopic: 322.169957815
Chemical Formula
C19H27ClO2
InChI Key
KCZCIYZKSLLNNH-FBPKJDBXSA-N
InChI
InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1
IUPAC Name
(1S,2R,10R,11S,14S,15S)-6-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
SMILES

Pharmacology

Indication
Not Available
Structured Indications
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Drug
D07731
PubChem Compound
68947
PubChem Substance
46505505
ChemSpider
62171
ChEBI
135372
ChEMBL
CHEMBL2106571
Wikipedia
Clostebol

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)189 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.0153 mg/mLALOGPS
logP3.57ALOGPS
logP3.75ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)19.31ChemAxon
pKa (Strongest Basic)-0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity89.22 m3·mol-1ChemAxon
Polarizability36.16 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+0.9754
Caco-2 permeable+0.828
P-glycoprotein substrateSubstrate0.6367
P-glycoprotein inhibitor INon-inhibitor0.6429
P-glycoprotein inhibitor IINon-inhibitor0.9333
Renal organic cation transporterNon-inhibitor0.7453
CYP450 2C9 substrateNon-substrate0.8222
CYP450 2D6 substrateNon-substrate0.8968
CYP450 3A4 substrateSubstrate0.7867
CYP450 1A2 substrateNon-inhibitor0.8944
CYP450 2C9 inhibitorNon-inhibitor0.8654
CYP450 2D6 inhibitorNon-inhibitor0.8922
CYP450 2C19 inhibitorNon-inhibitor0.7617
CYP450 3A4 inhibitorNon-inhibitor0.8467
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8156
Ames testNon AMES toxic0.889
CarcinogenicityNon-carcinogens0.9243
BiodegradationNot ready biodegradable0.989
Rat acute toxicity1.7601 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8594
hERG inhibition (predictor II)Non-inhibitor0.6749
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 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
Halogenated steroids / 3-oxo delta-4-steroids / 17-hydroxysteroids / Delta-4-steroids / Cyclohexenones / Alpha-chloroketones / Secondary alcohols / Cyclic alcohols and derivatives / Vinyl chlorides / Chloroalkenes
show 3 more
Substituents
Androgen-skeleton / 3-oxo-delta-4-steroid / 3-oxosteroid / 17-hydroxysteroid / 4-halo-steroid / Halo-steroid / Oxosteroid / Hydroxysteroid / Delta-4-steroid / Cyclohexenone
show 19 more
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
C19 steroids (androgens) and derivatives (LMST02020019)

Drug created on July 31, 2007 07:10 / Updated on December 01, 2017 14:44