NAV

D-Allopyranose

Identification

Generic Name
D-Allopyranose
DrugBank Accession Number
DB03989
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 180.1559
Monoisotopic: 180.063388116
Chemical Formula
C6H12O6
Synonyms
  • D-Allose
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
UD-allose-binding periplasmic proteinNot AvailableEscherichia coli (strain K12)
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 hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexoses
Alternative Parents
Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organoheterocyclic compound / Oxacycle / Oxane / Polyol / Primary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
D-allose, allopyranose (CHEBI:4093) / Aldoses (C01487)
Affected organisms
Not Available

Chemical Identifiers

UNII
SV1ATP0KYY
CAS number
2595-97-3
InChI Key
WQZGKKKJIJFFOK-IVMDWMLBSA-N
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
IUPAC Name
(3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES
OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O

References

General References
Not Available
KEGG Compound
C01487
PubChem Compound
439507
PubChem Substance
46505989
ChemSpider
388604
ChEBI
4093
ChEMBL
CHEMBL1222152
PDBe Ligand
ALL

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 Solubility782.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-2.9Chemaxon
logS0.64ALOGPS
pKa (Strongest Acidic)11.3Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area110.38 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity35.92 m3·mol-1Chemaxon
Polarizability16.06 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7683
Blood Brain Barrier+0.6433
Caco-2 permeable-0.8659
P-glycoprotein substrateNon-substrate0.6745
P-glycoprotein inhibitor INon-inhibitor0.949
P-glycoprotein inhibitor IINon-inhibitor0.9846
Renal organic cation transporterNon-inhibitor0.8884
CYP450 2C9 substrateNon-substrate0.8481
CYP450 2D6 substrateNon-substrate0.8796
CYP450 3A4 substrateNon-substrate0.6841
CYP450 1A2 substrateNon-inhibitor0.9808
CYP450 2C9 inhibitorNon-inhibitor0.9656
CYP450 2D6 inhibitorNon-inhibitor0.9648
CYP450 2C19 inhibitorNon-inhibitor0.9619
CYP450 3A4 inhibitorNon-inhibitor0.9663
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9725
Ames testNon AMES toxic0.7115
CarcinogenicityNon-carcinogens0.9604
BiodegradationReady biodegradable0.9261
Rat acute toxicity0.8753 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.958
hERG inhibition (predictor II)Non-inhibitor0.9522
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-TOFGC-MSsplash10-066s-0931000000-f283886e60a0fc2d142c
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0ldj-0931000000-bee54bd8f09322c97184
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0900000000-001f456ce8ded062cdb7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3900000000-43004ae9f81572a927bf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-9200000000-70e882defb8c03e51172
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvr-9700000000-6c4f3d08aa73d1a6b984
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-022a-9000000000-11eb37ab499541b8dbfe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-9100000000-6481f8cc0d43b20221e0
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]-139.20103
predicted
DeepCCS 1.0 (2019)
[M+H]+141.308
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.85306
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. D-allose-binding periplasmic protein
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Monosaccharide transmembrane transporter activity
Specific Function
Part of the binding-protein-dependent transport system AlsBAC for D-allose.
Gene Name
alsB
Uniprot ID
P39265
Uniprot Name
D-allose-binding periplasmic protein
Molecular Weight
32909.63 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