Beta-hydroxyfentanyl
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Identification
- Generic Name
- Beta-hydroxyfentanyl
- DrugBank Accession Number
- DB01453
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
- Weight
- Average: 352.4699
Monoisotopic: 352.21507815 - Chemical Formula
- C22H28N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as fentanyls. These are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Fentanyls
- Direct Parent
- Fentanyls
- Alternative Parents
- Anilides / Aralkylamines / Tertiary carboxylic acid amides / Trialkylamines / Secondary alcohols / Amino acids and derivatives / 1,2-aminoalcohols / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 3 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Amine / Amino acid or derivatives / Anilide / Aralkylamine / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenoid show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6Q4XAW26T4
- CAS number
- 78995-10-5
- InChI Key
- JEFVHLMGRUJLET-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3
- IUPAC Name
- N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
- SMILES
- CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 62278
- PubChem Substance
- 46505363
- ChemSpider
- 56079
- ChEMBL
- CHEMBL3302622
- Wikipedia
- Beta-hydroxyfentanyl
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 0.114 mg/mL ALOGPS logP 2.96 ALOGPS logP 2.9 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 14.11 Chemaxon pKa (Strongest Basic) 8.28 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.78 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 104.69 m3·mol-1 Chemaxon Polarizability 40.71 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9828 Blood Brain Barrier + 0.868 Caco-2 permeable + 0.5647 P-glycoprotein substrate Substrate 0.6882 P-glycoprotein inhibitor I Inhibitor 0.8328 P-glycoprotein inhibitor II Non-inhibitor 0.5412 Renal organic cation transporter Non-inhibitor 0.5906 CYP450 2C9 substrate Non-substrate 0.719 CYP450 2D6 substrate Non-substrate 0.833 CYP450 3A4 substrate Substrate 0.5895 CYP450 1A2 substrate Non-inhibitor 0.8564 CYP450 2C9 inhibitor Non-inhibitor 0.8716 CYP450 2D6 inhibitor Non-inhibitor 0.7524 CYP450 2C19 inhibitor Non-inhibitor 0.7187 CYP450 3A4 inhibitor Non-inhibitor 0.8795 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6221 Ames test Non AMES toxic 0.7188 Carcinogenicity Non-carcinogens 0.8591 Biodegradation Not ready biodegradable 0.5813 Rat acute toxicity 2.9584 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8412 hERG inhibition (predictor II) Inhibitor 0.653
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0093000000-21fb262e47c627334c99 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0019000000-abf412740bfe55656ee9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0094000000-e0637141b46ed19d5876 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-9273000000-79bd12160aab38408f79 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0491000000-b28f7d32eda7e26ac3be Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00tf-4942000000-3d973f790b89d9ea4fcd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.16508 predictedDeepCCS 1.0 (2019) [M+H]+ 181.52309 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.38506 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51