Ethyl-Trimethyl-Silane

Identification

Generic Name
Ethyl-Trimethyl-Silane
DrugBank Accession Number
DB02265
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 102.2502
Monoisotopic: 102.086476981
Chemical Formula
C5H14Si
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTetanus toxinNot AvailableClostridium tetani (strain Massachusetts / E88)
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
Medicalerrors
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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 hydrocarbon derivatives. These are derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom.
Kingdom
Organic compounds
Super Class
Hydrocarbon derivatives
Class
Not Available
Sub Class
Not Available
Direct Parent
Hydrocarbon derivatives
Alternative Parents
Alkylsilanes
Substituents
Aliphatic acyclic compound / Alkylsilane / Hydrocarbon derivative / Organosilicon compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organosilicon compound (CHEBI:48788)
Affected organisms
Not Available

Chemical Identifiers

UNII
O72DFI3IWO
CAS number
3439-38-1
InChI Key
UKAJDOBPPOAZSS-UHFFFAOYSA-N
InChI
InChI=1S/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3
IUPAC Name
ethyltrimethylsilane
SMILES
CC[Si](C)(C)C

References

General References
Not Available
PubChem Compound
137936
PubChem Substance
46508592
ChemSpider
121584
ChEBI
48788
ZINC
ZINC000169748472
PDBe Ligand
CEQ
PDB Entries
1fv2 / 1fv3 / 2hrl

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 Solubility0.228 mg/mLALOGPS
logP2.95ALOGPS
logP2.51ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.99 m3·mol-1ChemAxon
Polarizability12.43 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8989
Blood Brain Barrier+0.9752
Caco-2 permeable+0.6503
P-glycoprotein substrateNon-substrate0.696
P-glycoprotein inhibitor INon-inhibitor0.9525
P-glycoprotein inhibitor IINon-inhibitor0.9149
Renal organic cation transporterNon-inhibitor0.8958
CYP450 2C9 substrateNon-substrate0.8426
CYP450 2D6 substrateNon-substrate0.8229
CYP450 3A4 substrateNon-substrate0.5874
CYP450 1A2 substrateNon-inhibitor0.8663
CYP450 2C9 inhibitorNon-inhibitor0.9133
CYP450 2D6 inhibitorNon-inhibitor0.9335
CYP450 2C19 inhibitorNon-inhibitor0.9248
CYP450 3A4 inhibitorNon-inhibitor0.9709
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9341
Ames testNon AMES toxic0.9681
CarcinogenicityCarcinogens 0.8131
BiodegradationReady biodegradable0.515
Rat acute toxicity1.8779 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9725
hERG inhibition (predictor II)Non-inhibitor0.89
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
GC-MS Spectrum - EI-BGC-MSsplash10-05fr-9000000000-e0c82ddae9b1691b9716
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

Targets

Drugtargets
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Kind
Protein
Organism
Clostridium tetani (strain Massachusetts / E88)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Tetanus toxin acts by inhibiting neurotransmitter release. It binds to peripheral neuronal synapses, is internalized and moves by retrograde transport up the axon into the spinal cord where it can ...
Gene Name
tetX
Uniprot ID
P04958
Uniprot Name
Tetanus toxin
Molecular Weight
150680.98 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 on June 13, 2005 13:24 / Updated on July 02, 2020 13:13