3-SULFOOXY-1H-INDOLE

Identification

Name
3-SULFOOXY-1H-INDOLE
Accession Number
DB07992
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
KT0QA88913
CAS number
Not Available
Weight
Average: 213.21
Monoisotopic: 213.009578407
Chemical Formula
C8H7NO4S
InChI Key
BXFFHSIDQOFMLE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
IUPAC Name
1H-indol-3-yloxidanesulfonic acid
SMILES
OS(=O)(=O)OC1=CNC2=CC=CC=C12

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Human Metabolome Database
HMDB00682
PubChem Compound
10258
PubChem Substance
99444463
ChemSpider
9840
BindingDB
50420185
ChEBI
43355
ChEMBL
CHEMBL1233636
HET
IOS
PDB Entries
2bxh

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 Solubility0.787 mg/mLALOGPS
logP-0.48ALOGPS
logP1.29ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.39 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.12 m3·mol-1ChemAxon
Polarizability19.37 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9915
Blood Brain Barrier+0.8727
Caco-2 permeable-0.6453
P-glycoprotein substrateNon-substrate0.8314
P-glycoprotein inhibitor INon-inhibitor0.9299
P-glycoprotein inhibitor IINon-inhibitor0.9696
Renal organic cation transporterNon-inhibitor0.9082
CYP450 2C9 substrateNon-substrate0.8309
CYP450 2D6 substrateNon-substrate0.7948
CYP450 3A4 substrateNon-substrate0.6291
CYP450 1A2 substrateNon-inhibitor0.5274
CYP450 2C9 inhibitorNon-inhibitor0.8406
CYP450 2D6 inhibitorNon-inhibitor0.9136
CYP450 2C19 inhibitorNon-inhibitor0.847
CYP450 3A4 inhibitorNon-inhibitor0.9789
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9131
Ames testNon AMES toxic0.5874
CarcinogenicityCarcinogens 0.6034
BiodegradationNot ready biodegradable0.6866
Rat acute toxicity2.2306 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.647
hERG inhibition (predictor II)Non-inhibitor0.6759
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
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0fk9-1890000000-1ccefb12c0ecb58cd51f
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0bu0-1940000000-990f3edaa0f09b455534
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-004i-0790000000-bc45c54af242dc72b9db
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-03di-2090000000-53c9050daddd26dc4b7f
MS/MS Spectrum - Quattro_QQQ 25V, NegativeLC-MS/MSsplash10-001i-9200000000-2fa7a5fde4214df01ed2
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-001i-9000000000-c9eec4c054ae464098ed
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-03di-0090000000-3cb045bd6bc8f7f8c2b0
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-03e9-6290000000-83be1b2526f53131a6eb
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-001i-9400000000-13c9487183bfd123ac3b
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-001i-9100000000-cf4b2fd59d8e983cb538
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-001i-9000000000-d0f51465d6c4ede36ea4
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-01si-9350000000-7227b62421572ea4e5f7
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
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-0090000000-8fc92d1f6e32863121d3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03e9-6290000000-b9b7292552ce2dcfccff
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-9400000000-7348f8347e517b6e1de2
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-9100000000-e9a190cf92fcef264150
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-9000000000-d0f51465d6c4ede36ea4
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-01si-9350000000-7227b62421572ea4e5f7
MS/MS Spectrum - , positiveLC-MS/MSsplash10-001i-0900000000-d5c9e813f433f6a44f0f
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfuric acids and derivatives
Sub Class
Arylsulfates
Direct Parent
Arylsulfates
Alternative Parents
Indoles / Sulfuric acid monoesters / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Arylsulfate / Indole / Indole or derivatives / Substituted pyrrole / Sulfuric acid monoester / Sulfate-ester / Sulfuric acid ester / Benzenoid / Pyrrole / Heteroaromatic compound
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
indoles, aryl sulfate (CHEBI:43355)

Carriers

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Toxic substance binding
Specific Function
Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloid...
Gene Name
ALB
Uniprot ID
P02768
Uniprot Name
Serum albumin
Molecular Weight
69365.94 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 15:27 / Updated on November 09, 2017 04:23