Tricarballylic Acid

Identification

Name
Tricarballylic Acid
Accession Number
DB04562  (EXPT03105)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-2347
Categories
UNII
RA5QH2J020
CAS number
Not Available
Weight
Average: 176.1241
Monoisotopic: 176.032087988
Chemical Formula
C6H8O6
InChI Key
KQTIIICEAUMSDG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
IUPAC Name
propane-1,2,3-tricarboxylic acid
SMILES
OC(=O)CC(CC(O)=O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAconitate hydratase, mitochondrialNot AvailableHuman
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
Human Metabolome Database
HMDB31193
PubChem Compound
14925
PubChem Substance
46507955
ChemSpider
14220
BindingDB
50119563
ChEBI
45969
ChEMBL
CHEMBL1236394
HET
TRC
PDB Entries
2pw0 / 5acn / 6acn

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility37.8 mg/mLALOGPS
logP-0.56ALOGPS
logP-0.73ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.38 m3·mol-1ChemAxon
Polarizability14.79 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6284
Blood Brain Barrier+0.8827
Caco-2 permeable-0.7432
P-glycoprotein substrateNon-substrate0.7505
P-glycoprotein inhibitor INon-inhibitor0.9849
P-glycoprotein inhibitor IINon-inhibitor0.9789
Renal organic cation transporterNon-inhibitor0.9573
CYP450 2C9 substrateNon-substrate0.8366
CYP450 2D6 substrateNon-substrate0.9159
CYP450 3A4 substrateNon-substrate0.7802
CYP450 1A2 substrateNon-inhibitor0.9617
CYP450 2C9 inhibitorNon-inhibitor0.9807
CYP450 2D6 inhibitorNon-inhibitor0.9696
CYP450 2C19 inhibitorNon-inhibitor0.985
CYP450 3A4 inhibitorNon-inhibitor0.9687
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9942
Ames testNon AMES toxic0.8641
CarcinogenicityNon-carcinogens0.7354
BiodegradationReady biodegradable0.8333
Rat acute toxicity2.0944 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9837
hERG inhibition (predictor II)Non-inhibitor0.9813
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-01p6-9200000000-49fb526d0b36a4723f55
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tricarboxylic acids and derivatives
Direct Parent
Tricarboxylic acids and derivatives
Alternative Parents
Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Tricarboxylic acid or derivatives / Carboxylic acid / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
tricarboxylic acid (CHEBI:45969)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Catalyzes the isomerization of citrate to isocitrate via cis-aconitate.
Gene Name
ACO2
Uniprot ID
Q99798
Uniprot Name
Aconitate hydratase, mitochondrial
Molecular Weight
85424.745 Da
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:17139284]
  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:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:43