NAV

4-(3-ethylthiophen-2-yl)benzene-1,2-diol

Identification

Generic Name
4-(3-ethylthiophen-2-yl)benzene-1,2-diol
DrugBank Accession Number
DB08718
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 220.287
Monoisotopic: 220.055800318
Chemical Formula
C12H12O2S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidaseNot 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 catechols. These are compounds containing a 1,2-benzenediol moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Benzenediols
Direct Parent
Catechols
Alternative Parents
1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Thiophenes / Heteroaromatic compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic heteromonocyclic compound / Catechol / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organoheterocyclic compound / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
W1GH0R824Z
CAS number
Not Available
InChI Key
VXLXQOMDQVQQLA-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
IUPAC Name
4-(3-ethylthiophen-2-yl)benzene-1,2-diol
SMILES
CCC1=C(SC=C1)C1=CC(O)=C(O)C=C1

References

General References
Not Available
PubChem Compound
24875311
PubChem Substance
99445189
ChemSpider
23343503
ChEMBL
CHEMBL445245
ZINC
ZINC000039109390
PDBe Ligand
W29
PDB Entries
3d27

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 Solubility0.0443 mg/mLALOGPS
logP3.09ALOGPS
logP3.75Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.99Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity61.69 m3·mol-1Chemaxon
Polarizability23.37 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.5659
Caco-2 permeable+0.5586
P-glycoprotein substrateNon-substrate0.5774
P-glycoprotein inhibitor INon-inhibitor0.9433
P-glycoprotein inhibitor IINon-inhibitor0.9303
Renal organic cation transporterNon-inhibitor0.9233
CYP450 2C9 substrateNon-substrate0.6543
CYP450 2D6 substrateNon-substrate0.8406
CYP450 3A4 substrateNon-substrate0.7088
CYP450 1A2 substrateInhibitor0.5708
CYP450 2C9 inhibitorInhibitor0.5633
CYP450 2D6 inhibitorNon-inhibitor0.8838
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.8779
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9047
Ames testNon AMES toxic0.7532
CarcinogenicityNon-carcinogens0.8282
BiodegradationNot ready biodegradable0.8545
Rat acute toxicity2.3085 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9746
hERG inhibition (predictor II)Non-inhibitor0.7935
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-MSsplash10-0abc-0970000000-8db71248da7cac8ac643
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-d7a9b0e24b67221c772b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-1b5a5cbe04010d9b348f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0590000000-2d654af450db94f38545
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3920000000-6b76553b373937f9d840
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ka-1900000000-a5bb5998c81b6059934d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8i-1900000000-b03951f770169259edc6
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]-147.19539
predicted
DeepCCS 1.0 (2019)
[M+H]+149.5534
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.64659
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Methionine aminopeptidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metalloaminopeptidase activity
Specific Function
Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
Gene Name
map
Uniprot ID
P0AE18
Uniprot Name
Methionine aminopeptidase
Molecular Weight
29330.585 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. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52