Identification
- Generic Name
- 16,17-Androstene-3-Ol
- DrugBank Accession Number
- DB01889
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 16,17-Androstene-3-Ol (DB01889)
- Weight
- Average: 274.4409
Monoisotopic: 274.229665582 - Chemical Formula
- C19H30O
- Synonyms
- Not Available
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
Target Actions Organism UNuclear receptor subfamily 1 group I member 3 Not Available Humans - 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- 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-alpha-hydroxysteroids / Secondary alcohols / Cyclic alcohols and derivatives / Hydrocarbon derivatives
- Substituents
- 3-alpha-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Androgen-skeleton / Cyclic alcohol / Hydrocarbon derivative / Hydroxysteroid / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- 3alpha-sterol (CHEBI:40933) / C19 steroids (androgens) and derivatives (LMST02020008)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 48K9VAM062
- CAS number
- 7148-51-8
- InChI Key
- KRVXMNNRSSQZJP-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
- (3aS,3bR,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0005935
- PubChem Compound
- 101989
- PubChem Substance
- 46505452
- ChemSpider
- 92136
- BindingDB
- 50134722
- ChEBI
- 40933
- ChEMBL
- CHEMBL142348
- ZINC
- ZINC000004352598
- PDBe Ligand
- ATE
- PDB Entries
- 1xnx
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000355 mg/mL ALOGPS logP 5.13 ALOGPS logP 4.07 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 18.3 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 84.23 m3·mol-1 Chemaxon Polarizability 33.67 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 + 0.9912 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 inhibitor Non-inhibitor 0.7859 CYP450 2D6 inhibitor Non-inhibitor 0.953 CYP450 2C19 inhibitor Non-inhibitor 0.6685 CYP450 3A4 inhibitor 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
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
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Binds and transactivates the retinoic acid response elements that control expression of the retinoic acid receptor beta 2 and alcohol dehydrogenase 3 genes. Transactivates both the phenobarbital re...
- Gene Name
- NR1I3
- Uniprot ID
- Q14994
- Uniprot Name
- Nuclear receptor subfamily 1 group I member 3
- Molecular Weight
- 39942.145 Da
References
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52