Identification
- Generic Name
- Isochorismic Acid
- DrugBank Accession Number
- DB02793
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Isochorismic Acid (DB02793)
- Weight
- Average: 224.169
Monoisotopic: 224.033185137 - Chemical Formula
- C10H8O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhenazine biosynthesis protein PhzD Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Beta hydroxy acids and derivatives
- Direct Parent
- Beta hydroxy acids and derivatives
- Alternative Parents
- Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
- Substituents
- Alcohol / Aliphatic homomonocyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Organic anion / Organic oxide
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- dicarboxylic acid dianion (CHEBI:29780)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 22642-82-6
- InChI Key
- NTGWPRCCOQCMGE-YUMQZZPRSA-L
- InChI
- InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1
- IUPAC Name
- (5S,6S)-5-[(1-carboxylatoeth-1-en-1-yl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate
- SMILES
- [H][C@]1(O)C(=CC=C[C@]1([H])OC(=C)C([O-])=O)C([O-])=O
References
- General References
- Not Available
- External Links
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 13.9 mg/mL ALOGPS logP 0.64 ALOGPS logP -0.13 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 109.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.98 m3·mol-1 Chemaxon Polarizability 19.46 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 + 0.6446 Blood Brain Barrier + 0.6958 Caco-2 permeable - 0.5881 P-glycoprotein substrate Non-substrate 0.6781 P-glycoprotein inhibitor I Non-inhibitor 0.7457 P-glycoprotein inhibitor II Non-inhibitor 0.922 Renal organic cation transporter Non-inhibitor 0.9092 CYP450 2C9 substrate Non-substrate 0.8735 CYP450 2D6 substrate Non-substrate 0.9157 CYP450 3A4 substrate Non-substrate 0.6886 CYP450 1A2 substrate Non-inhibitor 0.9353 CYP450 2C9 inhibitor Non-inhibitor 0.8676 CYP450 2D6 inhibitor Non-inhibitor 0.9382 CYP450 2C19 inhibitor Non-inhibitor 0.8719 CYP450 3A4 inhibitor Non-inhibitor 0.8582 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.925 Ames test Non AMES toxic 0.9609 Carcinogenicity Non-carcinogens 0.8651 Biodegradation Ready biodegradable 0.6599 Rat acute toxicity 1.9295 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9746 hERG inhibition (predictor II) Non-inhibitor 0.9753
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.64381 predictedDeepCCS 1.0 (2019) [M+H]+ 145.00182 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.09496 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Isochorismatase activity
- Specific Function
- Not Available
- Gene Name
- phzD1
- Uniprot ID
- Q7DC80
- Uniprot Name
- Phenazine biosynthesis protein PhzD
- Molecular Weight
- 23195.32 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52