Tartronate

Identification

Generic Name
Tartronate
DrugBank Accession Number
DB03680
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 118.045
Monoisotopic: 117.990223174
Chemical Formula
C3H2O5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNAD-dependent malic enzyme, mitochondrialNot AvailableHumans
UNADP-dependent malic enzyme, mitochondrialNot AvailableHumans
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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Sugar acids and derivatives
Alternative Parents
Monosaccharides / Dicarboxylic acids and derivatives / 1,3-dicarbonyl compounds / Secondary alcohols / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
1,3-dicarbonyl compound / Alcohol / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Monosaccharide / Organic anion
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dicarboxylic acid dianion (CHEBI:17649) / a small molecule (HYDROXYMALONATE)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ROBFUDYVXSDBQM-UHFFFAOYSA-L
InChI
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2
IUPAC Name
2-hydroxypropanedioate
SMILES
OC(C([O-])=O)C([O-])=O

References

General References
Not Available
PubChem Compound
44
PubChem Substance
46506347
ChemSpider
43
ChEBI
17649
PDBe Ligand
TTN
PDB Entries
1efl / 1gz4 / 1o0s / 4m6u / 5iqj / 5tu0 / 7bsj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility542.0 mg/mLALOGPS
logP-0.92ALOGPS
logP-1Chemaxon
logS0.55ALOGPS
pKa (Strongest Acidic)2.16Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area100.49 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity42 m3·mol-1Chemaxon
Polarizability8.16 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5959
Blood Brain Barrier+0.9622
Caco-2 permeable-0.7357
P-glycoprotein substrateNon-substrate0.855
P-glycoprotein inhibitor INon-inhibitor0.977
P-glycoprotein inhibitor IINon-inhibitor0.9386
Renal organic cation transporterNon-inhibitor0.952
CYP450 2C9 substrateNon-substrate0.8611
CYP450 2D6 substrateNon-substrate0.9225
CYP450 3A4 substrateNon-substrate0.7867
CYP450 1A2 substrateNon-inhibitor0.9414
CYP450 2C9 inhibitorNon-inhibitor0.9627
CYP450 2D6 inhibitorNon-inhibitor0.9477
CYP450 2C19 inhibitorNon-inhibitor0.9684
CYP450 3A4 inhibitorNon-inhibitor0.9671
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9929
Ames testNon AMES toxic0.8594
CarcinogenicityNon-carcinogens0.57
BiodegradationReady biodegradable0.9899
Rat acute toxicity1.9590 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9883
hERG inhibition (predictor II)Non-inhibitor0.9883
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-119.78453
predicted
DeepCCS 1.0 (2019)
[M+H]+122.94606
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.45518
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Oxaloacetate decarboxylase activity
Specific Function
Not Available
Gene Name
ME2
Uniprot ID
P23368
Uniprot Name
NAD-dependent malic enzyme, mitochondrial
Molecular Weight
65442.945 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. [Article]
  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. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Oxaloacetate decarboxylase activity
Specific Function
Not Available
Gene Name
ME3
Uniprot ID
Q16798
Uniprot Name
NADP-dependent malic enzyme, mitochondrial
Molecular Weight
67067.875 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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52