NAV

3-Trimethylsilylsuccinic Acid

Identification

Generic Name
3-Trimethylsilylsuccinic Acid
DrugBank Accession Number
DB03452
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 190.2692
Monoisotopic: 190.066135469
Chemical Formula
C7H14O4Si
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFumarate hydratase class IINot AvailableEscherichia coli (strain K12)
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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Dicarboxylic acids and derivatives
Direct Parent
Dicarboxylic acids and derivatives
Alternative Parents
Fatty acids and conjugates / Trialkylsilanes / Organic metalloid salts / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alkylsilane / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Hydrocarbon derivative / Organic metalloid salt / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RTXZCZFAAYFFKF-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O4Si/c1-12(2,3)5(7(10)11)4-6(8)9/h5H,4H2,1-3H3,(H,8,9)(H,10,11)
IUPAC Name
2-(trimethylsilyl)butanedioic acid
SMILES
C[Si](C)(C)C(CC(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
3359381
PubChem Substance
46506638
ChemSpider
2605371
PDBe Ligand
SIF
PDB Entries
1fuq

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 Solubility5.95 mg/mLALOGPS
logP0.93ALOGPS
logP1.41Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.09Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity38.96 m3·mol-1Chemaxon
Polarizability18.04 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.868
Blood Brain Barrier+0.7946
Caco-2 permeable-0.5778
P-glycoprotein substrateNon-substrate0.5296
P-glycoprotein inhibitor INon-inhibitor0.9656
P-glycoprotein inhibitor IINon-inhibitor0.9622
Renal organic cation transporterNon-inhibitor0.961
CYP450 2C9 substrateNon-substrate0.8209
CYP450 2D6 substrateNon-substrate0.867
CYP450 3A4 substrateNon-substrate0.5976
CYP450 1A2 substrateNon-inhibitor0.9259
CYP450 2C9 inhibitorNon-inhibitor0.9402
CYP450 2D6 inhibitorNon-inhibitor0.9432
CYP450 2C19 inhibitorNon-inhibitor0.9332
CYP450 3A4 inhibitorNon-inhibitor0.9802
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9955
Ames testNon AMES toxic0.8721
CarcinogenicityNon-carcinogens0.6037
BiodegradationNot ready biodegradable0.6157
Rat acute toxicity2.0932 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9927
hERG inhibition (predictor II)Non-inhibitor0.9583
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-MSsplash10-00di-9400000000-f3ad0952fdc1164b34d9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-2900000000-e0f995588b25baaf4c85
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-d1864af0ecd1495f3a12
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9200000000-fb9932d82e18ed54e54e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-ea03e74c17e91cac28d8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-e814ff022f7fb46aeb61
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-1d7439bdaee7b970f7d0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Fumarate hydratase class II
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Fumarate hydratase activity
Specific Function
Catalyzes the reversible addition of water to fumarate to give L-malate.
Gene Name
fumC
Uniprot ID
P05042
Uniprot Name
Fumarate hydratase class II
Molecular Weight
50488.44 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]

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