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Identification
Name16,17-Androstene-3-Ol
Accession NumberDB01889  (EXPT00580)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number7148-51-8
WeightAverage: 274.4409
Monoisotopic: 274.229665582
Chemical FormulaC19H30O
InChI KeyKRVXMNNRSSQZJP-PHFHYRSDSA-N
InChI
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
IUPAC Name
(1S,2S,5R,7S,10R,11S,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-ol
SMILES
[H][C@@]12CC=C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])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; Cyclohexanols; Cyclic Alcohols and Derivatives; Polyamines
Substituentscyclohexanol; cyclic 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 + 0.9912
Caco-2 permeable + 0.8411
P-glycoprotein substrate Substrate 0.6142
P-glycoprotein inhibitor I Non-inhibitor 0.6737
P-glycoprotein inhibitor II Non-inhibitor 0.9048
Renal organic cation transporter Non-inhibitor 0.7729
CYP450 2C9 substrate Non-substrate 0.7445
CYP450 2D6 substrate Non-substrate 0.8991
CYP450 3A4 substrate Substrate 0.6811
CYP450 1A2 substrate Non-inhibitor 0.5577
CYP450 2C9 substrate Non-inhibitor 0.7859
CYP450 2D6 substrate Non-inhibitor 0.953
CYP450 2C19 substrate Non-inhibitor 0.6685
CYP450 3A4 substrate Non-inhibitor 0.8917
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8923
Ames test Non AMES toxic 0.9461
Carcinogenicity Non-carcinogens 0.9168
Biodegradation Not ready biodegradable 0.9876
Rat acute toxicity 1.8749 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9079
hERG inhibition (predictor II) Non-inhibitor 0.6513
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.55e-04 g/lALOGPS
logP5.13ALOGPS
logP4.07ChemAxon
logS-5.9ALOGPS
pKa (strongest acidic)18.3ChemAxon
pKa (strongest basic)-1.4ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area20.23ChemAxon
rotatable bond count0ChemAxon
refractivity84.23ChemAxon
polarizability33.67ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound101989
PubChem Substance46505452
ChemSpider92136
ChEBI40933
ChEMBL
HETATE
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Nuclear receptor subfamily 1 group I member 3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nuclear receptor subfamily 1 group I member 3 Q14994 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16