Identification
- Generic Name
- Phenylacetaldehyde
- DrugBank Accession Number
- DB02178
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Phenylacetaldehyde (DB02178)
- Weight
- Average: 120.1485
Monoisotopic: 120.057514878 - Chemical Formula
- C8H8O
- Synonyms
- Not Available
- External IDs
- NSC-406309
Pharmacology
- Indication
Not Available
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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
Target Actions Organism UPrimary amine oxidase Not Available Escherichia coli (strain K12) - 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 softwareCalcium carbimide The risk or severity of adverse effects can be increased when Calcium carbimide is combined with Phenylacetaldehyde. Disulfiram The risk or severity of adverse effects can be increased when Disulfiram is combined with Phenylacetaldehyde. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylacetaldehydes
- Direct Parent
- Phenylacetaldehydes
- Alternative Parents
- Alpha-hydrogen aldehydes / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aldehyde / Alpha-hydrogen aldehyde / Aromatic homomonocyclic compound / Carbonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Phenylacetaldehyde
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- alpha-CH2-containing aldehyde, phenylacetaldehydes (CHEBI:16424) / an aryl aldehyde (PHENYLACETALDEHYDE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- U8J5PLW9MR
- CAS number
- 122-78-1
- InChI Key
- DTUQWGWMVIHBKE-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
- IUPAC Name
- 2-phenylacetaldehyde
- SMILES
- O=CCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0006236
- KEGG Compound
- C00601
- PubChem Compound
- 998
- PubChem Substance
- 46505999
- ChemSpider
- 13876539
- 1367159
- ChEBI
- 16424
- ChEMBL
- CHEMBL1233464
- ZINC
- ZINC000000895323
- PDBe Ligand
- HY1
- Wikipedia
- Phenylacetaldehyde
- PDB Entries
- 1d6u / 1d6y / 1d6z / 2i0s / 2ok4 / 4omd / 5zpn / 5zpo / 5zpp / 5zpq … show 7 more
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) 33.5 °C PhysProp boiling point (°C) 195 °C PhysProp logP 1.78 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 2.08 mg/mL ALOGPS logP 1.75 ALOGPS logP 1.45 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 14.76 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 36.44 m3·mol-1 Chemaxon Polarizability 12.91 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9909 Blood Brain Barrier + 0.9826 Caco-2 permeable + 0.9175 P-glycoprotein substrate Non-substrate 0.8161 P-glycoprotein inhibitor I Non-inhibitor 0.9608 P-glycoprotein inhibitor II Non-inhibitor 0.9868 Renal organic cation transporter Non-inhibitor 0.861 CYP450 2C9 substrate Non-substrate 0.8249 CYP450 2D6 substrate Non-substrate 0.9402 CYP450 3A4 substrate Non-substrate 0.8189 CYP450 1A2 substrate Inhibitor 0.5562 CYP450 2C9 inhibitor Non-inhibitor 0.9404 CYP450 2D6 inhibitor Non-inhibitor 0.9502 CYP450 2C19 inhibitor Non-inhibitor 0.8683 CYP450 3A4 inhibitor Non-inhibitor 0.9593 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7643 Ames test Non AMES toxic 0.9139 Carcinogenicity Non-carcinogens 0.5626 Biodegradation Ready biodegradable 0.6159 Rat acute toxicity 1.8351 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8888 hERG inhibition (predictor II) Non-inhibitor 0.9741
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.6184494 predictedDarkChem Lite v0.1.0 [M-H]- 123.7716494 predictedDarkChem Lite v0.1.0 [M-H]- 123.6113494 predictedDarkChem Lite v0.1.0 [M-H]- 123.6374494 predictedDarkChem Lite v0.1.0 [M-H]- 121.70962 predictedDeepCCS 1.0 (2019) [M+H]+ 124.1881494 predictedDarkChem Lite v0.1.0 [M+H]+ 124.3773494 predictedDarkChem Lite v0.1.0 [M+H]+ 125.3333494 predictedDarkChem Lite v0.1.0 [M+H]+ 124.1577494 predictedDarkChem Lite v0.1.0 [M+H]+ 124.62615 predictedDeepCCS 1.0 (2019) [M+Na]+ 123.7162494 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.7698494 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.8256494 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.7361494 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.28334 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Tryptamine:oxygen oxidoreductase (deaminating) activity
- Specific Function
- The enzyme prefers aromatic over aliphatic amines.
- Gene Name
- tynA
- Uniprot ID
- P46883
- Uniprot Name
- Primary amine oxidase
- Molecular Weight
- 84378.17 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52