Acedoben
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Identification
- Generic Name
- Acedoben
- DrugBank Accession Number
- DB04500
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 179.1727
Monoisotopic: 179.058243159 - Chemical Formula
- C9H9NO3
- Synonyms
- 4-(Acetylamino)benzoic acid
- 4-acetamidobenzoic acid
- 4-Acetylaminobenzoic acid
- 4-Carboxyacetanilide
- Acedoben
- Acedobene
- Acedobenum
- N-Acetyl-p-aminobenzoic acid
- N-Acetyl-PABA
- p-Acetamidobenzoic acid
- p-Acetoaminobenzoic acid
- p-Acetylaminobenzoic acid
- PAAB
- Para acetamido benzoic acid
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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Acedoben sodium IO8823D6X7 29305-16-6 QCTHGBUDZUJILN-UHFFFAOYSA-M
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acids
- Alternative Parents
- Benzoyl derivatives / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic 1,3-dipolar compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- amidobenzoic acid (CHEBI:46171)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 04Z20NMK31
- CAS number
- 556-08-1
- InChI Key
- QCXJEYYXVJIFCE-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
- IUPAC Name
- 4-acetamidobenzoic acid
- SMILES
- CC(=O)NC1=CC=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 19266
- PubChem Substance
- 46507151
- ChemSpider
- 18177
- BindingDB
- 239165
- ChEBI
- 46171
- ChEMBL
- CHEMBL112687
- ZINC
- ZINC000000000226
- PDBe Ligand
- TYZ
- Wikipedia
- Acedoben
- PDB Entries
- 1w5j / 1w5k / 2bni / 3w8v / 3w92 / 3w93 / 5cug / 5pbd / 5rso
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) 260 dec °C PhysProp logP 1.31 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source logP 0.87 Chemaxon pKa (Strongest Acidic) 4.16 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 48.18 m3·mol-1 Chemaxon Polarizability 17.81 Å3 Chemaxon Number of Rings 1 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 + 0.9371 Blood Brain Barrier + 0.9775 Caco-2 permeable + 0.6494 P-glycoprotein substrate Non-substrate 0.8334 P-glycoprotein inhibitor I Non-inhibitor 0.9851 P-glycoprotein inhibitor II Non-inhibitor 0.9757 Renal organic cation transporter Non-inhibitor 0.9612 CYP450 2C9 substrate Non-substrate 0.7476 CYP450 2D6 substrate Non-substrate 0.8191 CYP450 3A4 substrate Non-substrate 0.721 CYP450 1A2 substrate Non-inhibitor 0.8922 CYP450 2C9 inhibitor Non-inhibitor 0.9751 CYP450 2D6 inhibitor Non-inhibitor 0.9747 CYP450 2C19 inhibitor Non-inhibitor 0.955 CYP450 3A4 inhibitor Non-inhibitor 0.9904 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9908 Ames test Non AMES toxic 0.9413 Carcinogenicity Non-carcinogens 0.6659 Biodegradation Ready biodegradable 0.7375 Rat acute toxicity 1.1615 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9933 hERG inhibition (predictor II) Non-inhibitor 0.9829
Spectra
- Mass Spec (NIST)
- Download (8.2 KB)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.3396551 predictedDarkChem Lite v0.1.0 [M-H]- 145.4743551 predictedDarkChem Lite v0.1.0 [M-H]- 134.26854 predictedDeepCCS 1.0 (2019) [M-H]- 145.3396551 predictedDarkChem Lite v0.1.0 [M-H]- 145.4743551 predictedDarkChem Lite v0.1.0 [M-H]- 134.26854 predictedDeepCCS 1.0 (2019) [M+H]+ 146.6147551 predictedDarkChem Lite v0.1.0 [M+H]+ 146.4395551 predictedDarkChem Lite v0.1.0 [M+H]+ 137.93697 predictedDeepCCS 1.0 (2019) [M+H]+ 146.6147551 predictedDarkChem Lite v0.1.0 [M+H]+ 146.4395551 predictedDarkChem Lite v0.1.0 [M+H]+ 137.93697 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.8921551 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.9005551 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.26138 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.8921551 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.9005551 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.26138 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51