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1,6-Di-O-Phosphono-D-Allitol

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Overview

Structure
DrugBank ID
DB02760
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
1,6-Di-O-Phosphono-D-Allitol
DrugBank Accession Number
DB02760
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 342.1316
Monoisotopic: 342.011699
Chemical Formula
C6H16O12P2
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
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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 monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharide phosphates
Alternative Parents
Monoalkyl phosphates / Secondary alcohols / Polyols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide / Organic phosphoric acid derivative / Phosphoric acid ester / Polyol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WOYYTQHMNDWRCW-FBXFSONDSA-N
InChI
InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6+
IUPAC Name
{[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]oxy}phosphonic acid
SMILES
[H][C@](O)(COP(O)(O)=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

References

General References
Not Available
PubChem Compound
5288174
PubChem Substance
46505890
ChemSpider
4450395
ZINC
ZINC000016051613
PDBe Ligand
F2P
PDB Entries
2qjg

Clinical Trials

Clinical Trials
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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 Solubility16.2 mg/mLALOGPS
logP-1.7ALOGPS
logP-4Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.19Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area214.44 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity60.15 m3·mol-1Chemaxon
Polarizability26.39 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9744
Blood Brain Barrier+0.8109
Caco-2 permeable-0.7648
P-glycoprotein substrateNon-substrate0.6486
P-glycoprotein inhibitor INon-inhibitor0.8664
P-glycoprotein inhibitor IINon-inhibitor0.9642
Renal organic cation transporterNon-inhibitor0.9402
CYP450 2C9 substrateNon-substrate0.8431
CYP450 2D6 substrateNon-substrate0.8404
CYP450 3A4 substrateNon-substrate0.6431
CYP450 1A2 substrateNon-inhibitor0.9134
CYP450 2C9 inhibitorNon-inhibitor0.8978
CYP450 2D6 inhibitorNon-inhibitor0.9118
CYP450 2C19 inhibitorNon-inhibitor0.8735
CYP450 3A4 inhibitorNon-inhibitor0.9611
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9763
Ames testNon AMES toxic0.847
CarcinogenicityNon-carcinogens0.6964
BiodegradationNot ready biodegradable0.5977
Rat acute toxicity2.1120 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9292
hERG inhibition (predictor II)Non-inhibitor0.8774
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-MSsplash10-006t-8922000000-cc7ed60113f91ec13aa6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-2069000000-50fbe25def3d49cafbc9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2009000000-cf0affe40616f576b45a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-fc7b22fbbc777e30e1d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-2910000000-9b9db7188fb5b87b8d86
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-2dd173dfe9a30642b89d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9720000000-69e8b4df8401ae99dafb
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]-158.02936
predicted
DeepCCS 1.0 (2019)
[M+H]+160.42493
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.58195
predicted
DeepCCS 1.0 (2019)

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