tributylstannanyl

Identification

Name
tributylstannanyl
Accession Number
DB08601
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
4XDX163P3D
CAS number
Not Available
Weight
Average: 290.05
Monoisotopic: 291.113472435
Chemical Formula
C12H27Sn
InChI Key
DBGVGMSCBYYSLD-UHFFFAOYSA-N
InChI
InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;
IUPAC Name
tributylstannyl
SMILES
CCCC[Sn](CCCC)CCCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNuclear receptor coactivator 2Not AvailableHuman
URetinoic acid receptor RXR-alphaNot 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
PubChem Compound
3032732
PubChem Substance
99445072
ChemSpider
5734
ChEBI
27086
HET
TBY
PDB Entries
3e94 / 3wj4

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 Solubility0.0882 mg/mLALOGPS
logP6.17ALOGPS
logP3.53ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.42 m3·mol-1ChemAxon
Polarizability27.18 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.9647
Caco-2 permeable+0.723
P-glycoprotein substrateNon-substrate0.5744
P-glycoprotein inhibitor INon-inhibitor0.8915
P-glycoprotein inhibitor IINon-inhibitor0.7585
Renal organic cation transporterNon-inhibitor0.8173
CYP450 2C9 substrateNon-substrate0.8426
CYP450 2D6 substrateNon-substrate0.767
CYP450 3A4 substrateNon-substrate0.686
CYP450 1A2 substrateNon-inhibitor0.7088
CYP450 2C9 inhibitorNon-inhibitor0.8956
CYP450 2D6 inhibitorNon-inhibitor0.9302
CYP450 2C19 inhibitorNon-inhibitor0.8863
CYP450 3A4 inhibitorNon-inhibitor0.9656
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9055
Ames testNon AMES toxic0.957
CarcinogenicityCarcinogens 0.7198
BiodegradationNot ready biodegradable0.7741
Rat acute toxicity2.0557 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7082
hERG inhibition (predictor II)Non-inhibitor0.823
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 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

Taxonomy

Description
This compound belongs to the class of organic compounds known as trialkyltins. These are triorganotin compounds where the tin atom is linked to exactly three alkyl groups.
Kingdom
Organic compounds
Super Class
Organometallic compounds
Class
Organo-post-transition metal compounds
Sub Class
Organotin compounds
Direct Parent
Trialkyltins
Alternative Parents
Organic salts / Hydrocarbon derivatives
Substituents
Trialkyltin / Hydrocarbon derivative / Organic salt / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organotin compound (CHEBI:27086)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transcription coactivator activity
Specific Function
Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF-2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to ...
Gene Name
NCOA2
Uniprot ID
Q15596
Uniprot Name
Nuclear receptor coactivator 2
Molecular Weight
159155.645 Da
References
  1. 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expressi...
Gene Name
RXRA
Uniprot ID
P19793
Uniprot Name
Retinoic acid receptor RXR-alpha
Molecular Weight
50810.835 Da
References
  1. 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 September 15, 2010 15:33 / Updated on November 02, 2018 06:51