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

Identification

Name
4-(3-ethylthiophen-2-yl)benzene-1,2-diol
Accession Number
DB08718
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 220.287
Monoisotopic: 220.055800318
Chemical Formula
C12H12O2S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
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
24875311
PubChem Substance
99445189
ChemSpider
23343503
ChEMBL
CHEMBL445245
HET
W29
PDB Entries
3d27

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 Solubility0.0443 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-MSNot Available
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 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
Catechol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / Heteroaromatic compound / Thiophene / Organoheterocyclic compound / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on December 01, 2017 16:08