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Identification
Name4-(3-ethylthiophen-2-yl)benzene-1,2-diol
Accession NumberDB08718
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: 220.287
Monoisotopic: 220.055800318
Chemical FormulaC12H12O2S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentCatechols
Alternative Parents
Substituents
  • 1,2-diphenol
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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+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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 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
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, Ser, Thr, or Val). Requires deformylation of the N(alpha)-formylated initiator methionine before it can be hydrolyzed.
Gene Name:
map
Uniprot ID:
P0AE18
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 ]
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Drug created on September 15, 2010 15:34 / Updated on August 17, 2016 12:24