2-(Sec-Butyl)Thiazole

Identification

Generic Name
2-(Sec-Butyl)Thiazole
DrugBank Accession Number
DB03087
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 141.234
Monoisotopic: 141.061220047
Chemical Formula
C7H11NS
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
UEpididymal-specific lipocalin-9Not 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 thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
Thiazoles
Alternative Parents
Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Thiazole
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole (CHEBI:46092)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MHJSWOZJMPIGJQ-ZCFIWIBFSA-N
InChI
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1
IUPAC Name
2-[(2R)-butan-2-yl]-1,3-thiazole
SMILES
CC[C@@H](C)C1=NC=CS1

References

General References
Not Available
PubChem Compound
5289510
PubChem Substance
46504943
ChemSpider
4451462
ZINC
ZINC000002510149
PDBe Ligand
TZL
PDB Entries
1i06 / 1jv4 / 1mup

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 Solubility0.667 mg/mLALOGPS
logP3.06ALOGPS
logP2.44Chemaxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.89 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity39.51 m3·mol-1Chemaxon
Polarizability15.76 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9923
Blood Brain Barrier+0.9885
Caco-2 permeable+0.5514
P-glycoprotein substrateNon-substrate0.7962
P-glycoprotein inhibitor INon-inhibitor0.8959
P-glycoprotein inhibitor IINon-inhibitor0.9752
Renal organic cation transporterNon-inhibitor0.8986
CYP450 2C9 substrateNon-substrate0.8354
CYP450 2D6 substrateNon-substrate0.8649
CYP450 3A4 substrateNon-substrate0.7565
CYP450 1A2 substrateInhibitor0.8058
CYP450 2C9 inhibitorNon-inhibitor0.6183
CYP450 2D6 inhibitorNon-inhibitor0.6731
CYP450 2C19 inhibitorInhibitor0.7424
CYP450 3A4 inhibitorNon-inhibitor0.9697
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5448
Ames testAMES toxic0.6098
CarcinogenicityNon-carcinogens0.8158
BiodegradationNot ready biodegradable0.7029
Rat acute toxicity2.2504 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9893
hERG inhibition (predictor II)Non-inhibitor0.9354
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-MSsplash10-01tc-9500000000-0a9df84d55e98437f416
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-4900000000-ea8b7af651edf285f602
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9400000000-dce1689bd2d43e600dcf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9500000000-d87d5863b6f4079ce178
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-11262db3db872a5eadb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9000000000-7a44fd168625b6a8cb65
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-325725683cdfcc0d268a
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]-132.51555
predicted
DeepCCS 1.0 (2019)
[M+H]+134.89395
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.78554
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Not Available
Gene Name
LCN9
Uniprot ID
Q8WX39
Uniprot Name
Epididymal-specific lipocalin-9
Molecular Weight
20284.895 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