Identification
- Generic Name
- Oxabolone
- DrugBank Accession Number
- DB01500
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Oxabolone (DB01500)
- Weight
- Average: 290.403
Monoisotopic: 290.188194697 - Chemical Formula
- C18H26O3
- Synonyms
- 4-hydroxy nandrolone
- 4-hydroxy-19-nortestosterone
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.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 estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Estrane steroids
- Direct Parent
- Estrogens and derivatives
- Alternative Parents
- 3-oxo delta-4-steroids / 17-hydroxysteroids / Delta-4-steroids / Cyclohexenones / Secondary alcohols / Cyclic alcohols and derivatives / Enols / Organic oxides / Hydrocarbon derivatives
- Substituents
- 17-hydroxysteroid / 3-oxo-delta-4-steroid / 3-oxosteroid / 4-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Carbonyl group / Cyclic alcohol / Cyclic ketone / Cyclohexenone
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 51RPF719WE
- CAS number
- 4721-69-1
- InChI Key
- GXHBCWCMYVTJOW-YGRHGMIBSA-N
- InChI
- InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1
- IUPAC Name
- (1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
- SMILES
- [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)=C3CC[C@@]21[H]
References
- General References
- Not Available
- External Links
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) 189 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 0.0883 mg/mL ALOGPS logP 1.95 ALOGPS logP 2.55 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.3 Chemaxon pKa (Strongest Basic) -0.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 81.92 m3·mol-1 Chemaxon Polarizability 33.23 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8917 Caco-2 permeable + 0.8787 P-glycoprotein substrate Substrate 0.7659 P-glycoprotein inhibitor I Non-inhibitor 0.6765 P-glycoprotein inhibitor II Non-inhibitor 0.9144 Renal organic cation transporter Non-inhibitor 0.7515 CYP450 2C9 substrate Non-substrate 0.8165 CYP450 2D6 substrate Non-substrate 0.898 CYP450 3A4 substrate Substrate 0.7343 CYP450 1A2 substrate Non-inhibitor 0.853 CYP450 2C9 inhibitor Non-inhibitor 0.9185 CYP450 2D6 inhibitor Non-inhibitor 0.9418 CYP450 2C19 inhibitor Non-inhibitor 0.7704 CYP450 3A4 inhibitor Non-inhibitor 0.9217 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8687 Ames test Non AMES toxic 0.8994 Carcinogenicity Non-carcinogens 0.9568 Biodegradation Not ready biodegradable 0.9674 Rat acute toxicity 1.8869 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9582 hERG inhibition (predictor II) Non-inhibitor 0.6257
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 13:10 / Updated at June 12, 2020 16:51