NAV

P-Aminophenyl-Alpha-D-Galactopyranoside

Identification

Generic Name
P-Aminophenyl-Alpha-D-Galactopyranoside
DrugBank Accession Number
DB03242
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 271.2665
Monoisotopic: 271.105587281
Chemical Formula
C12H17NO6
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
UHeat-labile enterotoxin B chainNot AvailableEscherichia coli
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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Phenolic glycosides
Alternative Parents
Hexoses / O-glycosyl compounds / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals
show 4 more
Substituents
Acetal / Alcohol / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Benzenoid / Hexose monosaccharide / Hydrocarbon derivative / Monocyclic benzene moiety / Monosaccharide
show 14 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
MIAKOEWBCMPCQR-IIRVCBMXSA-N
InChI
InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1
IUPAC Name
(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(CO)O[C@]([H])(OC2=CC=C(N)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
445340
PubChem Substance
46508603
ChemSpider
393005
PDBe Ligand
GAT
PDB Entries
1efi

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 Solubility32.9 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.4Chemaxon
logS-0.92ALOGPS
pKa (Strongest Acidic)12.2Chemaxon
pKa (Strongest Basic)4.74Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area125.4 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity64.88 m3·mol-1Chemaxon
Polarizability26.19 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8552
Blood Brain Barrier-0.5141
Caco-2 permeable-0.8177
P-glycoprotein substrateNon-substrate0.6261
P-glycoprotein inhibitor INon-inhibitor0.868
P-glycoprotein inhibitor IINon-inhibitor0.9202
Renal organic cation transporterNon-inhibitor0.866
CYP450 2C9 substrateNon-substrate0.8353
CYP450 2D6 substrateNon-substrate0.8556
CYP450 3A4 substrateNon-substrate0.6306
CYP450 1A2 substrateNon-inhibitor0.8899
CYP450 2C9 inhibitorNon-inhibitor0.8301
CYP450 2D6 inhibitorNon-inhibitor0.8842
CYP450 2C19 inhibitorNon-inhibitor0.7108
CYP450 3A4 inhibitorNon-inhibitor0.9247
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7239
Ames testNon AMES toxic0.6368
CarcinogenicityNon-carcinogens0.9397
BiodegradationNot ready biodegradable0.6292
Rat acute toxicity1.8994 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9529
hERG inhibition (predictor II)Non-inhibitor0.848
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-MSsplash10-0pb9-9740000000-5db79c7fb60e6c557b90
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0940000000-3052c09484f01f22bd63
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ik9-0930000000-026d3ae8227f30c78ff3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-d04e929fd37bccf84ab4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-4930000000-c592132bf570f63cc1f6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0229-3900000000-2c3b705db5e5dcbd0534
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9710000000-a175e6abefc127d7c329
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]-169.3174789
predicted
DarkChem Lite v0.1.0
[M-H]-160.62852
predicted
DeepCCS 1.0 (2019)
[M+H]+169.5647789
predicted
DarkChem Lite v0.1.0
[M+H]+162.8889
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.0809789
predicted
DarkChem Lite v0.1.0
[M+Na]+170.20555
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. Heat-labile enterotoxin B chain
Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Not Available
Specific Function
The biological activity of the toxin is produced by the A chain, which activates intracellular adenyl cyclase.
Gene Name
eltB
Uniprot ID
P32890
Uniprot Name
Heat-labile enterotoxin B chain
Molecular Weight
14133.255 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

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