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Identification
Name6-Aminobenzoic Acid
Accession NumberDB04056  (EXPT00283)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 137.136
Monoisotopic: 137.047678473
Chemical FormulaC7H7NO2
InChI KeyInChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
IUPAC Name
2-aminobenzoic acid
SMILES
NC1=CC=CC=C1C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentAminobenzoic Acid Derivatives
Alternative parentsBenzoic Acids; Benzoyl Derivatives; Anilines; Primary Aromatic Amines; Enolates; Polyamines; Carboxylic Acids
Substituentsbenzoyl; aniline; primary aromatic amine; carboxylic acid derivative; enolate; polyamine; carboxylic acid; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the aminobenzoic acid derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8876
Blood Brain Barrier + 0.7328
Caco-2 permeable + 0.6414
P-glycoprotein substrate Non-substrate 0.879
P-glycoprotein inhibitor I Non-inhibitor 0.9767
P-glycoprotein inhibitor II Non-inhibitor 0.9835
Renal organic cation transporter Non-inhibitor 0.9396
CYP450 2C9 substrate Non-substrate 0.8094
CYP450 2D6 substrate Non-substrate 0.9175
CYP450 3A4 substrate Non-substrate 0.8234
CYP450 1A2 substrate Inhibitor 0.5081
CYP450 2C9 substrate Non-inhibitor 0.5999
CYP450 2D6 substrate Non-inhibitor 0.9803
CYP450 2C19 substrate Non-inhibitor 0.9399
CYP450 3A4 substrate Non-inhibitor 0.9574
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9628
Ames test Non AMES toxic 0.8629
Carcinogenicity Non-carcinogens 0.6467
Biodegradation Ready biodegradable 0.678
Rat acute toxicity 1.4350 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9805
hERG inhibition (predictor II) Non-inhibitor 0.9565
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.81e+00 g/lALOGPS
logP0.78ALOGPS
logP1.45ChemAxon
logS-1.3ALOGPS
pKa (strongest acidic)4.89ChemAxon
pKa (strongest basic)1.95ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area63.32ChemAxon
rotatable bond count1ChemAxon
refractivity38.01ChemAxon
polarizability13.29ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound227
PubChem Substance46508194
HET6AB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23