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Identification
NameGabaculine
Accession NumberDB02054  (EXPT01542)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number87980-11-8
WeightAverage: 137.136
Monoisotopic: 137.047678473
Chemical FormulaC7H7NO2
InChI KeyXFDUHJPVQKIXHO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
IUPAC Name
3-aminobenzoic acid
SMILES
NC1=CC=CC(=C1)C(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 + 0.957
Blood Brain Barrier + 0.8436
Caco-2 permeable + 0.7127
P-glycoprotein substrate Non-substrate 0.8718
P-glycoprotein inhibitor I Non-inhibitor 0.9933
P-glycoprotein inhibitor II Non-inhibitor 0.9847
Renal organic cation transporter Non-inhibitor 0.9312
CYP450 2C9 substrate Non-substrate 0.8483
CYP450 2D6 substrate Non-substrate 0.9026
CYP450 3A4 substrate Non-substrate 0.8251
CYP450 1A2 substrate Non-inhibitor 0.87
CYP450 2C9 substrate Non-inhibitor 0.9046
CYP450 2D6 substrate Non-inhibitor 0.9844
CYP450 2C19 substrate Non-inhibitor 0.9552
CYP450 3A4 substrate Non-inhibitor 0.9397
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9841
Ames test Non AMES toxic 0.9482
Carcinogenicity Non-carcinogens 0.5373
Biodegradation Ready biodegradable 0.637
Rat acute toxicity 1.3620 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9841
hERG inhibition (predictor II) Non-inhibitor 0.9781
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.36e+00 g/lALOGPS
logP0.93ALOGPS
logP0.63ChemAxon
logS-1.3ALOGPS
pKa (strongest acidic)4.81ChemAxon
pKa (strongest basic)3.27ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area63.32ChemAxon
rotatable bond count1ChemAxon
refractivity38.01ChemAxon
polarizability13.41ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraMS/MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC12110
PubChem Compound7419
PubChem Substance46506914
ChemSpider7141
Therapeutic Targets DatabaseDNC000669
HETGAB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ornithine aminotransferase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ornithine aminotransferase, mitochondrial P04181 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Glutamate-1-semialdehyde 2,1-aminomutase

Kind: protein

Organism: Synechococcus sp. (strain ATCC 27144 / PCC 6301 / SAUG 1402/1)

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutamate-1-semialdehyde 2,1-aminomutase P24630 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17