4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid
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Identification
- Generic Name
- 4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid
- DrugBank Accession Number
- DB02227
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 162.1406
Monoisotopic: 162.05282343 - Chemical Formula
- C6H10O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChondroitinase (Chondroitin lyase) Not Available Arthrobacter aurescens - 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. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrans
- Sub Class
- Not Available
- Direct Parent
- Pyrans
- Alternative Parents
- Oxanes / Secondary alcohols / 1,2-diols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkyl ether / Ether / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YRPRHLNMFWDGSL-YUPRTTJUSA-N
- InChI
- InChI=1S/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/t3-,4-,5-/m0/s1
- IUPAC Name
- (2S,4S,5S)-4,5-dihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@H]1CO[C@@H](C[C@@H]1O)C(O)=O
References
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 692.0 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.6 Chemaxon logS 0.63 ALOGPS pKa (Strongest Acidic) 3.53 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.99 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 33.66 m3·mol-1 Chemaxon Polarizability 14.77 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6222 Blood Brain Barrier + 0.514 Caco-2 permeable - 0.8093 P-glycoprotein substrate Non-substrate 0.5249 P-glycoprotein inhibitor I Non-inhibitor 0.9422 P-glycoprotein inhibitor II Non-inhibitor 0.9929 Renal organic cation transporter Non-inhibitor 0.9157 CYP450 2C9 substrate Non-substrate 0.8719 CYP450 2D6 substrate Non-substrate 0.8875 CYP450 3A4 substrate Non-substrate 0.6558 CYP450 1A2 substrate Non-inhibitor 0.9652 CYP450 2C9 inhibitor Non-inhibitor 0.973 CYP450 2D6 inhibitor Non-inhibitor 0.9542 CYP450 2C19 inhibitor Non-inhibitor 0.9607 CYP450 3A4 inhibitor Non-inhibitor 0.9777 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9944 Ames test Non AMES toxic 0.6841 Carcinogenicity Non-carcinogens 0.9647 Biodegradation Ready biodegradable 0.9037 Rat acute toxicity 1.7092 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9858 hERG inhibition (predictor II) Non-inhibitor 0.9362
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9500000000-2937907b1ca6b02affb0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-8900000000-34ca2c05329c5a5e3344 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-7900000000-d6311d74cbd62291a354 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9600000000-1ea03ec9b5c12a090f31 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-1c5a8b1e9485d8e15b52 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052g-9000000000-3098dc9a8b353cce13e9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-991b434064781d654b96 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]- 131.06999 predictedDeepCCS 1.0 (2019) [M+H]+ 133.46556 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.74232 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChondroitinase (Chondroitin lyase)
- Kind
- Protein
- Organism
- Arthrobacter aurescens
- Pharmacological action
- Unknown
- General Function
- Carbon-oxygen lyase activity, acting on polysaccharides
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P84141
- Uniprot Name
- Chondroitinase (Chondroitin lyase)
- Molecular Weight
- 79927.28 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52