L-Threonohydroxamate 4-Phosphate
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Identification
- Generic Name
- L-Threonohydroxamate 4-Phosphate
- DrugBank Accession Number
- DB03855
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 233.1137
Monoisotopic: 233.030052877 - Chemical Formula
- C4H12NO8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-keto-L-gulonate-6-phosphate decarboxylase UlaD Not Available Escherichia 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CSVKNYIFCYRDJM-NUNKFHFFSA-N
- InChI
- InChI=1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m0/s1
- IUPAC Name
- [(2S,3R,4S)-2,3,4-trihydroxy-4-(hydroxyamino)butoxy]phosphonic acid
- SMILES
- [H][C@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49867766
- PubChem Substance
- 46505125
- ChemSpider
- 25058264
- ZINC
- ZINC000005829810
- PDBe Ligand
- TX4
- PDB Entries
- 1q6l / 1so3 / 1so4 / 1so5 / 1so6
Clinical Trials
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 15.6 mg/mL ALOGPS logP -2.3 ALOGPS logP -4.1 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 3.4 Chemaxon pKa (Strongest Basic) 1.47 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 159.71 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 52.3 m3·mol-1 Chemaxon Polarizability 18.11 Å3 Chemaxon Number of Rings 0 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 - 0.7064 Blood Brain Barrier + 0.846 Caco-2 permeable - 0.6464 P-glycoprotein substrate Non-substrate 0.8163 P-glycoprotein inhibitor I Non-inhibitor 0.8157 P-glycoprotein inhibitor II Non-inhibitor 0.9383 Renal organic cation transporter Non-inhibitor 0.9674 CYP450 2C9 substrate Non-substrate 0.8033 CYP450 2D6 substrate Non-substrate 0.8117 CYP450 3A4 substrate Non-substrate 0.5999 CYP450 1A2 substrate Non-inhibitor 0.8358 CYP450 2C9 inhibitor Non-inhibitor 0.863 CYP450 2D6 inhibitor Non-inhibitor 0.8895 CYP450 2C19 inhibitor Non-inhibitor 0.8253 CYP450 3A4 inhibitor Non-inhibitor 0.9717 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9601 Ames test AMES toxic 0.5113 Carcinogenicity Non-carcinogens 0.7944 Biodegradation Not ready biodegradable 0.6505 Rat acute toxicity 2.3605 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9851 hERG inhibition (predictor II) Non-inhibitor 0.8991
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Orotidine-5'-phosphate decarboxylase activity
- Specific Function
- Catalyzes the decarboxylation of 3-keto-L-gulonate-6-P into L-xylulose-5-P. Is involved in the anaerobic L-ascorbate utilization.
- Gene Name
- ulaD
- Uniprot ID
- P39304
- Uniprot Name
- 3-keto-L-gulonate-6-phosphate decarboxylase UlaD
- Molecular Weight
- 23577.835 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52