This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Phenibut
- DrugBank Accession Number
- DB13455
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Phenibut (DB13455)
- Weight
- Average: 179.219
Monoisotopic: 179.094628663 - Chemical Formula
- C10H13NO2
- Synonyms
- 4-amino-3-phenylbutyric acid
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Phenibut. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with Phenibut. Acetophenazine The risk or severity of CNS depression can be increased when Acetophenazine is combined with Phenibut. Agomelatine The risk or severity of CNS depression can be increased when Agomelatine is combined with Phenibut. Alfentanil The risk or severity of CNS depression can be increased when Alfentanil is combined with Phenibut. - Food Interactions
- Not Available
Categories
- ATC Codes
- N06BX22 — Phenibut
- Drug Categories
- Acids, Acyclic
- Amino Acids
- Amino Acids, Peptides, and Proteins
- Aminobutyrates
- Anticonvulsants
- Butyrates
- Central Nervous System Agents
- Central Nervous System Depressants
- Central Nervous System Stimulants
- Convulsants
- GABA Agents
- GABA Agonists
- Hypnotics and Sedatives
- Nervous System
- Neurotransmitter Agents
- Psychoanaleptics
- Psychostimulants, Agents Used for ADHD and Nootropics
- Psychotropic Drugs
- Tranquilizing Agents
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Gamma amino acids and derivatives
- Alternative Parents
- Phenylpropanoic acids / Aralkylamines / Amino fatty acids / Benzene and substituted derivatives / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- 3-phenylpropanoic-acid / Amine / Amino acid / Amino fatty acid / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Fatty acyl show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T2M58D6LA8
- CAS number
- 1078-21-3
- InChI Key
- DAFOCGYVTAOKAJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
- IUPAC Name
- 4-amino-3-phenylbutanoic acid
- SMILES
- NCC(CC(O)=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 13491
- ChEBI
- 136039
- ChEMBL
- CHEMBL315818
- Wikipedia
- Phenibut
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.56 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.4 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 4.44 Chemaxon pKa (Strongest Basic) 9.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 50.02 m3·mol-1 Chemaxon Polarizability 18.82 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9600000000-75e483bce20b124a96ad Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-0900000000-25f93957a166069d3a85 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0kxr-0900000000-c6506a6321d3211c8b6a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-0900000000-add0133b130396dbadf2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-1900000000-a47fb6834fce60500e03 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxu-6900000000-bf51e3c4e626fca9b3d5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-8900000000-db8a5b9ceb8dd4d5480c 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]- 134.21524 predictedDeepCCS 1.0 (2019) [M+H]+ 137.63564 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.80742 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:42 / Updated at June 12, 2020 16:53