NAV

2-Amino-4h-1,3-Benzoxathiin-4-Ol

Identification

Generic Name
2-Amino-4h-1,3-Benzoxathiin-4-Ol
DrugBank Accession Number
DB03972
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 183.228
Monoisotopic: 183.035399227
Chemical Formula
C8H9NO2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DVFUKUONLVBBEH-SFYZADRCSA-N
InChI
InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1
IUPAC Name
(2S,4R)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol
SMILES
[H][C@]1(N)OC2=CC=CC=C2[C@]([H])(O)S1

References

General References
Not Available
PubChem Compound
49867689
PubChem Substance
46509135
ChemSpider
25058288
ZINC
ZINC000012504068
PDBe Ligand
STH
PDB Entries
1xkl

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 Solubility12.5 mg/mLALOGPS
logP-0.07ALOGPS
logP1.99Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.87Chemaxon
pKa (Strongest Basic)5.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area55.48 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity47.57 m3·mol-1Chemaxon
Polarizability17.97 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8552
Blood Brain Barrier+0.7348
Caco-2 permeable-0.5507
P-glycoprotein substrateNon-substrate0.7588
P-glycoprotein inhibitor INon-inhibitor0.9428
P-glycoprotein inhibitor IINon-inhibitor0.9817
Renal organic cation transporterNon-inhibitor0.9223
CYP450 2C9 substrateNon-substrate0.7848
CYP450 2D6 substrateNon-substrate0.7596
CYP450 3A4 substrateNon-substrate0.6698
CYP450 1A2 substrateInhibitor0.7772
CYP450 2C9 inhibitorNon-inhibitor0.6027
CYP450 2D6 inhibitorNon-inhibitor0.8486
CYP450 2C19 inhibitorInhibitor0.6283
CYP450 3A4 inhibitorNon-inhibitor0.7036
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5135
Ames testNon AMES toxic0.5581
CarcinogenicityNon-carcinogens0.906
BiodegradationNot ready biodegradable0.8795
Rat acute toxicity2.2301 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9574
hERG inhibition (predictor II)Non-inhibitor0.8078
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-MSsplash10-0pi4-5900000000-103d8ac70d7f2438f835
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0900000000-509a2684afa1d1d157b8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-0900000000-15ef480ff41ea58ceecd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9800000000-c70a64bc5fb4549a4566
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-9700000000-279fa38c0d6167039b1a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b5e483918067c82923e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9200000000-6fbdd2f7d6256cbf6ab1
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]-135.8926
predicted
DeepCCS 1.0 (2019)
[M+H]+137.98119
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.37154
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52