Acedoben

Identification

Name
Acedoben
Accession Number
DB04500  (EXPT03145)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
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
Product Ingredients
IngredientUNIICASInChI Key
Acedoben sodiumIO8823D6X729305-16-6QCTHGBUDZUJILN-UHFFFAOYSA-M
Categories
UNII
04Z20NMK31
CAS number
556-08-1
Weight
Average: 179.1727
Monoisotopic: 179.058243159
Chemical Formula
C9H9NO3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
19266
PubChem Substance
46507151
ChemSpider
18177
BindingDB
239165
ChEBI
46171
ChEMBL
CHEMBL112687
HET
TYZ
Wikipedia
Acedoben
PDB Entries
1w5j / 1w5k / 2bni / 3w8v / 3w92 / 3w93 / 5cug / 5pbd

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)260 dec °CPhysProp
logP1.31HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility1.36 mg/mLALOGPS
logP1.14ALOGPS
logP0.87ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.18 m3·mol-1ChemAxon
Polarizability17.82 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9371
Blood Brain Barrier+0.9775
Caco-2 permeable+0.6494
P-glycoprotein substrateNon-substrate0.8334
P-glycoprotein inhibitor INon-inhibitor0.9851
P-glycoprotein inhibitor IINon-inhibitor0.9757
Renal organic cation transporterNon-inhibitor0.9612
CYP450 2C9 substrateNon-substrate0.7476
CYP450 2D6 substrateNon-substrate0.8191
CYP450 3A4 substrateNon-substrate0.721
CYP450 1A2 substrateNon-inhibitor0.8922
CYP450 2C9 inhibitorNon-inhibitor0.9751
CYP450 2D6 inhibitorNon-inhibitor0.9747
CYP450 2C19 inhibitorNon-inhibitor0.955
CYP450 3A4 inhibitorNon-inhibitor0.9904
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9908
Ames testNon AMES toxic0.9413
CarcinogenicityNon-carcinogens0.6659
BiodegradationReady biodegradable0.7375
Rat acute toxicity1.1615 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9933
hERG inhibition (predictor II)Non-inhibitor0.9829
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Download (8.2 KB)
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzoic acid / Benzoyl / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid derivative / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Carboxylic acid / Monocarboxylic acid or derivatives / Organic nitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
amidobenzoic acid (CHEBI:46171)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 09:09