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Identification
Nametributylstannanyl
Accession NumberDB08601
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 290.05
Monoisotopic: 291.113472435
Chemical FormulaC12H27Sn
InChI KeyInChIKey=PIILXFBHQILWPS-UHFFFAOYSA-N
InChI
InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3;
IUPAC Name
tributylstannyl
SMILES
CCCC[Sn](CCCC)CCCC
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrgano-post-transition metal compounds
Sub ClassOrganotin compounds
Direct ParentTrialkyltins
Alternative Parents
Substituents
  • Trialkyltin
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 control energy balance between white and brown adipose tissues. Critical regulator of glucose metabolism regulation, acts as RORA coactivator to specifically modulate G6PC expression. Involved in the ...
Gene Name:
NCOA2
Uniprot ID:
Q15596
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 expression in various biological processes. The RAR/RXR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. The high affinity ligand for RXR...
Gene Name:
RXRA
Uniprot ID:
P19793
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 ]
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Drug created on September 15, 2010 15:33 / Updated on September 16, 2013 18:10