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Identification
Name4-Androstenediol
Accession NumberDB01526
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number1156-92-9
WeightAverage: 290.4403
Monoisotopic: 290.224580204
Chemical FormulaC19H30O2
InChI KeyInChIKey=BTTWKVFKBPAFDK-LOVVWNRFSA-N
InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
IUPAC Name
(1S,2R,5S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@]12C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassSteroids and Steroid Derivatives
SubclassAndrogens and Derivatives
Direct parentAndrogens and Derivatives
Alternative parentsHydroxysteroids; Secondary Alcohols; Cyclic Alcohols and Derivatives; Polyamines
Substituentscyclic alcohol; secondary alcohol; polyamine; alcohol
Classification descriptionThis compound belongs to the androgens and derivatives. These are hydroxylated C19 steroid hormones. They are known to favour the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9451
Caco-2 permeable + 0.8918
P-glycoprotein substrate Substrate 0.6937
P-glycoprotein inhibitor I Non-inhibitor 0.6917
P-glycoprotein inhibitor II Non-inhibitor 0.9113
Renal organic cation transporter Non-inhibitor 0.7501
CYP450 2C9 substrate Non-substrate 0.8402
CYP450 2D6 substrate Non-substrate 0.8948
CYP450 3A4 substrate Substrate 0.7593
CYP450 1A2 substrate Non-inhibitor 0.7389
CYP450 2C9 substrate Non-inhibitor 0.9327
CYP450 2D6 substrate Non-inhibitor 0.9268
CYP450 2C19 substrate Non-inhibitor 0.7832
CYP450 3A4 substrate Non-inhibitor 0.8505
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7223
Ames test Non AMES toxic 0.9194
Carcinogenicity Non-carcinogens 0.937
Biodegradation Not ready biodegradable 0.9606
Rat acute toxicity 2.2291 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8493
hERG inhibition (predictor II) Non-inhibitor 0.6626
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.81e-02 g/lALOGPS
logP3.1ALOGPS
logP2.95ChemAxon
logS-3.8ALOGPS
pKa (strongest acidic)17.5ChemAxon
pKa (strongest basic)-0.82ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area40.46ChemAxon
rotatable bond count0ChemAxon
refractivity85.33ChemAxon
polarizability34.52ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC14210
PubChem Compound136297
PubChem Substance46507648
ChemSpider120071
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on July 31, 2007 07:10 / Updated on September 16, 2013 17:15