NAV

ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

Identification

Generic Name
ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
DrugBank Accession Number
DB04779
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 275.345
Monoisotopic: 275.028599289
Chemical Formula
C10H13NO4S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULactase-phlorizin hydrolaseNot 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Organic sulfuric acids and derivatives / Sulfenyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfuric acid or derivatives / Organonitrogen compound / Organopnictogen compound / Organosulfur compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VZFUNHITNWTQFU-KHPPLWFESA-N
InChI
InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-
IUPAC Name
{[(Z)-[1-(ethylsulfanyl)-2-phenylethylidene]amino]oxy}sulfonic acid
SMILES
CCS\C(CC1=CC=CC=C1)=N/OS(O)(=O)=O

References

General References
Not Available
PubChem Compound
9600421
PubChem Substance
46504506
ChemSpider
7874560
ZINC
ZINC000012504511
PDBe Ligand
SEH
PDB Entries
1w9d

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 Solubility0.0452 mg/mLALOGPS
logP1.16ALOGPS
logP1.05Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-3.4Chemaxon
pKa (Strongest Basic)0.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area75.96 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity67.04 m3·mol-1Chemaxon
Polarizability26.8 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9316
Blood Brain Barrier+0.8726
Caco-2 permeable-0.5895
P-glycoprotein substrateNon-substrate0.7133
P-glycoprotein inhibitor INon-inhibitor0.7367
P-glycoprotein inhibitor IINon-inhibitor0.9548
Renal organic cation transporterNon-inhibitor0.8299
CYP450 2C9 substrateNon-substrate0.7482
CYP450 2D6 substrateNon-substrate0.8075
CYP450 3A4 substrateNon-substrate0.6069
CYP450 1A2 substrateNon-inhibitor0.6325
CYP450 2C9 inhibitorNon-inhibitor0.7508
CYP450 2D6 inhibitorNon-inhibitor0.8892
CYP450 2C19 inhibitorNon-inhibitor0.6604
CYP450 3A4 inhibitorNon-inhibitor0.9816
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8389
Ames testNon AMES toxic0.6282
CarcinogenicityCarcinogens 0.8328
BiodegradationNot ready biodegradable0.6853
Rat acute toxicity2.4622 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8108
hERG inhibition (predictor II)Non-inhibitor0.7794
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-MSsplash10-0006-9010000000-f34cafb458d63f5d3738
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-8b77f78cb611f96ac4a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-4132134fdf71a73d655a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-cab5ce13a068f5585cb4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-9120000000-c0d87f88bfc266bded76
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v03-9800000000-4c33f695c38924dc8745
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-d0e7310f41acfde8bda0
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]-156.06781
predicted
DeepCCS 1.0 (2019)
[M+H]+158.42584
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.5191
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lactase-phlorizin hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transferase activity
Specific Function
LPH splits lactose in the small intestine.
Gene Name
LCT
Uniprot ID
P09848
Uniprot Name
Lactase-phlorizin hydrolase
Molecular Weight
218584.77 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 11, 2007 17:49 / Updated at June 12, 2020 16:52