Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- P-Hydroxybenzaldehyde
- DrugBank Accession Number
- DB03560
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for P-Hydroxybenzaldehyde (DB03560)
- Weight
- Average: 122.1213
Monoisotopic: 122.036779436 - Chemical Formula
- C7H6O2
- Synonyms
- Not Available
- External IDs
- FEMA NO. 3984
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 A4-aminobutyrate aminotransferase, mitochondrial inhibitorHumans AAmine oxidase [flavin-containing] B inhibitorHumans - 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 P-Hydroxybenzaldehyde. Disulfiram The risk or severity of adverse effects can be increased when Disulfiram is combined with P-Hydroxybenzaldehyde. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Hydroxybenzaldehydes
- Alternative Parents
- Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzenoid / Benzoyl / Hydrocarbon derivative / Hydroxybenzaldehyde / Monocyclic benzene moiety / Organic oxide / Phenol
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- hydroxybenzaldehyde (CHEBI:17597) / a small molecule (4-HYDROXYBENZALDEHYDE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O1738X3Y38
- CAS number
- 123-08-0
- InChI Key
- RGHHSNMVTDWUBI-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
- IUPAC Name
- 4-hydroxybenzaldehyde
- SMILES
- OC1=CC=C(C=O)C=C1
References
- Synthesis Reference
Masao Kawamura, Tadaaki Nishi, Kunioki Kato, Hiroshi Mizokami, Tadashi Kanazawa, "Process for producing p-hydroxybenzaldehyde." U.S. Patent US4195041, issued January, 1968.
US4195041- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0011718
- KEGG Compound
- C00633
- PubChem Compound
- 126
- PubChem Substance
- 46509028
- ChemSpider
- 123
- BindingDB
- 50177411
- ChEBI
- 17597
- ChEMBL
- CHEMBL14193
- ZINC
- ZINC000000156709
- PDBe Ligand
- HBA
- Wikipedia
- 4-Hydroxybenzaldehyde
- PDB Entries
- 1eb9 / 1k03 / 1oyb / 1z42 / 2gq9 / 2vq5 / 3atz / 3hgj / 3zoc / 3zoe … show 12 more
Clinical Trials
- Clinical Trials
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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) 117 °C PhysProp boiling point (°C) 310 °C PhysProp water solubility 8450 mg/L (at 25 °C) JIN,LJ ET AL. (1998) logP 1.35 HANSCH,C ET AL. (1995) logS -0.96 ADME Research, USCD pKa 7.61 (at 25 °C) SERJEANT,EP & DEMPSEY,B (1979) - Predicted Properties
Property Value Source Water Solubility 9.51 mg/mL ALOGPS logP 1.27 ALOGPS logP 1.38 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 7.32 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 34.62 m3·mol-1 Chemaxon Polarizability 11.98 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 + 0.9974 Blood Brain Barrier + 0.8471 Caco-2 permeable + 0.9481 P-glycoprotein substrate Non-substrate 0.8071 P-glycoprotein inhibitor I Non-inhibitor 0.9733 P-glycoprotein inhibitor II Non-inhibitor 0.9834 Renal organic cation transporter Non-inhibitor 0.8807 CYP450 2C9 substrate Non-substrate 0.7895 CYP450 2D6 substrate Non-substrate 0.9182 CYP450 3A4 substrate Non-substrate 0.744 CYP450 1A2 substrate Non-inhibitor 0.7521 CYP450 2C9 inhibitor Non-inhibitor 0.9852 CYP450 2D6 inhibitor Non-inhibitor 0.9701 CYP450 2C19 inhibitor Non-inhibitor 0.9056 CYP450 3A4 inhibitor Non-inhibitor 0.9155 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9288 Ames test Non AMES toxic 0.9594 Carcinogenicity Non-carcinogens 0.7816 Biodegradation Ready biodegradable 0.8962 Rat acute toxicity 1.8909 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9103 hERG inhibition (predictor II) Non-inhibitor 0.9768
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.6001474 predictedDarkChem Lite v0.1.0 [M-H]- 122.4035474 predictedDarkChem Lite v0.1.0 [M-H]- 122.5086474 predictedDarkChem Lite v0.1.0 [M-H]- 120.126884 predictedDeepCCS 1.0 (2019) [M+H]+ 122.5314474 predictedDarkChem Lite v0.1.0 [M+H]+ 127.1972474 predictedDarkChem Lite v0.1.0 [M+H]+ 123.2122474 predictedDarkChem Lite v0.1.0 [M+H]+ 123.837585 predictedDeepCCS 1.0 (2019) [M+Na]+ 122.7659474 predictedDarkChem Lite v0.1.0 [M+Na]+ 122.8143474 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.63777 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the conversion of gamma-aminobutyrate and L-beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively (PubMed:10407778, PubMed:15528998). Can also convert delta-aminovalerate and beta-alanine (By similarity)
- Specific Function
- (s)-3-amino-2-methylpropionate transaminase activity
- Gene Name
- ABAT
- Uniprot ID
- P80404
- Uniprot Name
- 4-aminobutyrate aminotransferase, mitochondrial
- Molecular Weight
- 56438.405 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the oxidative deamination of primary and some secondary amines such as neurotransmitters, and exogenous amines including the tertiary amine, neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), with concomitant reduction of oxygen to hydrogen peroxide and participates in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924). Preferentially degrades benzylamine and phenylethylamine (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924)
- Specific Function
- Aliphatic amine oxidase activity
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- Molecular Weight
- 58762.475 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 27, 2024 19:14