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

Chemical Identifiers

UNII: DRX17R6AM2
CAS number: 10139-18-1
InChI Key: RWHOZGRAXYWRNX-VFUOTHLCSA-N
InChI: InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
IUPAC Name: {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid
SMILES: O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0003514
KEGG Compound: C01231
PubChem Compound: 82400
PubChem Substance: 46504846
ChemSpider: 74362
ChEBI: 18148
ZINC: ZINC000004095589
PDBe Ligand: G16

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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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

Property	Value	Source
Water Solubility	16.0 mg/mL	ALOGPS
logP	-1.6	ALOGPS
logP	-3.2	Chemaxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.89	Chemaxon
pKa (Strongest Basic)	-3.6	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	203.44 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	57.67 m³·mol^-1	Chemaxon
Polarizability	24.96 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	-	0.9996
Blood Brain Barrier	+	0.842
Caco-2 permeable	-	0.7205
P-glycoprotein substrate	Non-substrate	0.6654
P-glycoprotein inhibitor I	Non-inhibitor	0.8749
P-glycoprotein inhibitor II	Non-inhibitor	0.9904
Renal organic cation transporter	Non-inhibitor	0.9188
CYP450 2C9 substrate	Non-substrate	0.8175
CYP450 2D6 substrate	Non-substrate	0.8338
CYP450 3A4 substrate	Non-substrate	0.5815
CYP450 1A2 substrate	Non-inhibitor	0.9056
CYP450 2C9 inhibitor	Non-inhibitor	0.8923
CYP450 2D6 inhibitor	Non-inhibitor	0.9131
CYP450 2C19 inhibitor	Non-inhibitor	0.8821
CYP450 3A4 inhibitor	Non-inhibitor	0.9796
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9866
Ames test	Non AMES toxic	0.7431
Carcinogenicity	Non-carcinogens	0.9205
Biodegradation	Ready biodegradable	0.8661
Rat acute toxicity	2.2512 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.8844
hERG inhibition (predictor II)	Non-inhibitor	0.8979

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-9422000000-7bfff1b0b2d51cca5dff
LC-MS/MS Spectrum - LC-ESI-QTOF , negative	LC-MS/MS	splash10-002f-9182000000-23bca820b90a45f17acb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-9037000000-520eb0259e5c52c8b1f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-b1473ffeb2e36e28bd10
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-8793000000-efc45fc304febe364362
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-d484c197bb695cc95948
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-f53a8156649b945c2aee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pi1-5900000000-4218f6b3f54708153b5b
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.7096665	predicted	DarkChem Lite v0.1.0
[M-H]-	166.9809665	predicted	DarkChem Lite v0.1.0
[M-H]-	150.52608	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.7532665	predicted	DarkChem Lite v0.1.0
[M+H]+	170.0945665	predicted	DarkChem Lite v0.1.0
[M+H]+	152.92165	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.4565665	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.7931665	predicted	DarkChem Lite v0.1.0
[M+Na]+	160.08247	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Beta-phosphoglucomutase

Kind: Protein
Organism: Lactococcus lactis subsp. lactis (strain IL1403)
Pharmacological action: Unknown

General Function: Magnesium ion binding
Specific Function: Catalyzes the interconversion of D-glucose 1-phosphate (G1P) and D-glucose 6-phosphate (G6P), forming beta-D-glucose 1,6-(bis)phosphate (beta-G16P) as an intermediate. The beta-phosphoglucomutase (...
Gene Name: pgmB
Uniprot ID: P71447
Uniprot Name: Beta-phosphoglucomutase
Molecular Weight: 24208.37 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
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]

Details2. Phosphoglucomutase-1

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Catalyzes the reversible isomerization of alpha-D-glucose 1-phosphate to alpha-D-glucose 6-phosphate (PubMed:15378030, PubMed:25288802). The mechanism proceeds via the intermediate compound alpha-D-glucose 1,6-bisphosphate (Probable) (PubMed:25288802). This enzyme participates in both the breakdown and synthesis of glucose (PubMed:17924679, PubMed:25288802)
Specific Function: Magnesium ion binding
Gene Name: PGM1
Uniprot ID: P36871
Uniprot Name: Phosphoglucomutase-1
Molecular Weight: 61448.575 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
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]
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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52

Alpha-D-Glucose 1,6-Bisphosphate

Identification

Structure for Alpha-D-Glucose 1,6-Bisphosphate (DB02835)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References

References