NAV

PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE

Identification

Generic Name
PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE
DrugBank Accession Number
DB08430
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 317.315
Monoisotopic: 317.056922529
Chemical Formula
C12H15NO7S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULactase-like proteinNot 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Thioglycosides
Alternative Parents
Nitrobenzenes / Aryl thioethers / Nitroaromatic compounds / Monosaccharides / Oxanes / Monothioacetals / Secondary alcohols / Sulfenyl compounds / Propargyl-type 1,3-dipolar organic compounds / Polyols
show 8 more
Substituents
Alcohol / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Aryl thioether / Benzenoid / C-nitro compound / Hydrocarbon derivative / Monocyclic benzene moiety / Monosaccharide / Monothioacetal
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IXFOBQXJWRLXMD-ZIQFBCGOSA-N
InChI
InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol
SMILES
[H][C@]1(CO)O[C@@]([H])(SC2=CC=C(C=C2)[N+]([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
656902
PubChem Substance
99444901
ChemSpider
571156
ZINC
ZINC000013520501
PDBe Ligand
PSG
PDB Entries
1e1f

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 Solubility13.0 mg/mLALOGPS
logP-0.3ALOGPS
logP-0.26Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.46Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.29 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity73.04 m3·mol-1Chemaxon
Polarizability29.35 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7352
Blood Brain Barrier+0.5181
Caco-2 permeable-0.5872
P-glycoprotein substrateNon-substrate0.7241
P-glycoprotein inhibitor INon-inhibitor0.5826
P-glycoprotein inhibitor IINon-inhibitor0.8798
Renal organic cation transporterNon-inhibitor0.8465
CYP450 2C9 substrateNon-substrate0.6916
CYP450 2D6 substrateNon-substrate0.8224
CYP450 3A4 substrateSubstrate0.5184
CYP450 1A2 substrateNon-inhibitor0.6095
CYP450 2C9 inhibitorNon-inhibitor0.7176
CYP450 2D6 inhibitorNon-inhibitor0.8682
CYP450 2C19 inhibitorNon-inhibitor0.6796
CYP450 3A4 inhibitorNon-inhibitor0.9228
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7051
Ames testNon AMES toxic0.5477
CarcinogenicityNon-carcinogens0.8165
BiodegradationNot ready biodegradable0.9619
Rat acute toxicity2.4612 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9172
hERG inhibition (predictor II)Non-inhibitor0.77
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-MSsplash10-0pc0-9651000000-17a778e75c2d3df4bf20
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]-158.52316
predicted
DeepCCS 1.0 (2019)
[M+H]+160.61778
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.40239
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Lactase-like protein
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Hydrolase activity, hydrolyzing o-glycosyl compounds
Specific Function
Not Available
Gene Name
LCTL
Uniprot ID
Q6UWM7
Uniprot Name
Lactase-like protein
Molecular Weight
65087.84 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 15, 2010 21:31 / Updated at June 12, 2020 16:52