Gabaculine
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Identification
- Generic Name
- Gabaculine
- DrugBank Accession Number
- DB02054
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 137.136
Monoisotopic: 137.047678473 - Chemical Formula
- C7H7NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UOrnithine aminotransferase, mitochondrial Not Available Humans UGlutamate-1-semialdehyde 2,1-aminomutase Not Available Synechococcus sp. (strain ATCC 27144 / PCC 6301 / SAUG 1402/1) - 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.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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Aminobenzoic acids
- Alternative Parents
- Benzoic acids / Benzoyl derivatives / Aniline and substituted anilines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative show 9 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- aminobenzoic acid (CHEBI:42682)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G2X3B3O37U
- CAS number
- 87980-11-8
- InChI Key
- XFDUHJPVQKIXHO-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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001891
- KEGG Compound
- C12110
- PubChem Compound
- 7419
- PubChem Substance
- 46506914
- ChemSpider
- 7141
- BindingDB
- 50226518
- ChEBI
- 42682
- ChEMBL
- CHEMBL307782
- ZINC
- ZINC000000388179
- Therapeutic Targets Database
- DNC000669
- PDBe Ligand
- GAB
- Wikipedia
- Gabaculine
- PDB Entries
- 1gbn / 2pqf / 3fhb / 3gsb / 5csv / 5k3w / 6spu / 6xu3
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 6.36 mg/mL ALOGPS logP 0.93 ALOGPS logP 0.63 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 4.81 Chemaxon pKa (Strongest Basic) 3.27 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.01 m3·mol-1 Chemaxon Polarizability 13.41 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9046 CYP450 2D6 inhibitor Non-inhibitor 0.9844 CYP450 2C19 inhibitor Non-inhibitor 0.9552 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets

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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- OAT
- Uniprot ID
- P04181
- Uniprot Name
- Ornithine aminotransferase, mitochondrial
- Molecular Weight
- 48534.39 Da
References
2. DetailsGlutamate-1-semialdehyde 2,1-aminomutase
- Kind
- Protein
- Organism
- Synechococcus sp. (strain ATCC 27144 / PCC 6301 / SAUG 1402/1)
- Pharmacological action
- Unknown
- General Function
- Transaminase activity
- Specific Function
- Not Available
- Gene Name
- hemL
- Uniprot ID
- P24630
- Uniprot Name
- Glutamate-1-semialdehyde 2,1-aminomutase
- Molecular Weight
- 46115.52 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52