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: BSG3MU7VAE
CAS number: Not Available
InChI Key: YMJBYRVFGYXULK-QZABAPFNSA-N
InChI: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
IUPAC Name: {[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O

References

General References

Not Available

External Links

KEGG Compound: C06156
PubChem Compound: 188960
PubChem Substance: 46507220
ChemSpider: 164191
ChEBI: 27625
ZINC: ZINC000004097029
PDBe Ligand: GP1

PDB Entries

1fcp / 1q9w / 1ujw / 2fcp / 2oi6 / 3st8 / 4fce / 4odt / 4odv / 5fvn …

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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	35.1 mg/mL	ALOGPS
logP	-2.6	ALOGPS
logP	-4.2	Chemaxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	1.18	Chemaxon
pKa (Strongest Basic)	8.69	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	162.7 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	48.45 m³·mol^-1	Chemaxon
Polarizability	21.24 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	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	-	0.993
Blood Brain Barrier	-	0.7634
Caco-2 permeable	-	0.6879
P-glycoprotein substrate	Non-substrate	0.7917
P-glycoprotein inhibitor I	Non-inhibitor	0.8288
P-glycoprotein inhibitor II	Non-inhibitor	0.9882
Renal organic cation transporter	Non-inhibitor	0.9386
CYP450 2C9 substrate	Non-substrate	0.7867
CYP450 2D6 substrate	Non-substrate	0.8195
CYP450 3A4 substrate	Non-substrate	0.6227
CYP450 1A2 substrate	Non-inhibitor	0.8753
CYP450 2C9 inhibitor	Non-inhibitor	0.8946
CYP450 2D6 inhibitor	Non-inhibitor	0.9096
CYP450 2C19 inhibitor	Non-inhibitor	0.864
CYP450 3A4 inhibitor	Non-inhibitor	0.9718
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9728
Ames test	Non AMES toxic	0.6644
Carcinogenicity	Non-carcinogens	0.9459
Biodegradation	Ready biodegradable	0.5533
Rat acute toxicity	2.0749 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9211
hERG inhibition (predictor II)	Non-inhibitor	0.9186

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	splash10-0002-9010000000-4a4369962a02bbefd288
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0960000000-115b6a479cf81ac065ea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-9080000000-db89f7deaaf3f2b71589
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-38e87c2b288fac130ec2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-2910000000-26998b7c239a49d68c9c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-80d028e1e3750a6565c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9600000000-9c4fe329c4eee1852478
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]-	157.4402952	predicted	DarkChem Lite v0.1.0
[M-H]-	152.17436	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.6520952	predicted	DarkChem Lite v0.1.0
[M+H]+	154.53236	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.8379952	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.68953	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Ferrichrome-iron receptor

Kind: Protein
Organism: Escherichia coli (strain K12)
Pharmacological action: Unknown

General Function: Virion binding
Specific Function: This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name: fhuA
Uniprot ID: P06971
Uniprot Name: Ferrichrome-iron receptor
Molecular Weight: 82181.75 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]

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

Glucosamine 1-Phosphate

Identification

Structure for Glucosamine 1-Phosphate (DB03111)

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