Tetrahydrooxazine
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Identification
- Generic Name
- Tetrahydrooxazine
- DrugBank Accession Number
- DB03862
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 149.1451
Monoisotopic: 149.068807845 - Chemical Formula
- C5H11NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndoglucanase 5A Not Available Bacillus agaradhaerens UBeta-glucosidase A Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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 1,2-oxazinanes. These are compounds containing an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1 and 2, respectively.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxazinanes
- Sub Class
- 1,2-oxazinanes
- Direct Parent
- 1,2-oxazinanes
- Alternative Parents
- Secondary alcohols / Oxacyclic compounds / N-organohydroxylamines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 1,2-oxazinane / Alcohol / Aliphatic heteromonocyclic compound / Azacycle / Hydrocarbon derivative / N-organohydroxylamine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- oxazinane (CHEBI:44827)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KHVCOYGKHDJPBZ-WDCZJNDASA-N
- InChI
- InChI=1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1
- IUPAC Name
- (4R,5S,6R)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol
- SMILES
- OC[C@H]1ONC[C@@H](O)[C@@H]1O
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 783.0 mg/mL ALOGPS logP -2 ALOGPS logP -2.2 Chemaxon logS 0.72 ALOGPS pKa (Strongest Acidic) 12.94 Chemaxon pKa (Strongest Basic) 4.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 81.95 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 42.58 m3·mol-1 Chemaxon Polarizability 13.86 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 + 0.6292 Blood Brain Barrier - 0.6457 Caco-2 permeable - 0.6938 P-glycoprotein substrate Non-substrate 0.6042 P-glycoprotein inhibitor I Non-inhibitor 0.7975 P-glycoprotein inhibitor II Non-inhibitor 0.9617 Renal organic cation transporter Non-inhibitor 0.9064 CYP450 2C9 substrate Non-substrate 0.9236 CYP450 2D6 substrate Non-substrate 0.8201 CYP450 3A4 substrate Non-substrate 0.6801 CYP450 1A2 substrate Non-inhibitor 0.9091 CYP450 2C9 inhibitor Non-inhibitor 0.8997 CYP450 2D6 inhibitor Non-inhibitor 0.8937 CYP450 2C19 inhibitor Non-inhibitor 0.8869 CYP450 3A4 inhibitor Non-inhibitor 0.977 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9881 Ames test Non AMES toxic 0.619 Carcinogenicity Non-carcinogens 0.92 Biodegradation Not ready biodegradable 0.7957 Rat acute toxicity 2.0769 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6812 hERG inhibition (predictor II) Non-inhibitor 0.8782
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05gl-9200000000-b72fedd8b1b038be5236 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0900000000-60811b4cdce71c8ce0d7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-2900000000-8590b46f6ef2c56677ae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gz9-6900000000-5115f3418aae03c8174c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-dc2b72d94e253349d4ce Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0nw9-9300000000-db2b2cf1729b665dfe44 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-9aff95ac6a0815758976 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]- 130.93233 predictedDeepCCS 1.0 (2019) [M+H]+ 133.08354 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.28012 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndoglucanase 5A
- Kind
- Protein
- Organism
- Bacillus agaradhaerens
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Not Available
- Gene Name
- cel5A
- Uniprot ID
- O85465
- Uniprot Name
- Endoglucanase 5A
- Molecular Weight
- 44701.845 Da
References
2. DetailsBeta-glucosidase A
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Beta-glucosidase activity
- Specific Function
- Not Available
- Gene Name
- bglA
- Uniprot ID
- Q08638
- Uniprot Name
- Beta-glucosidase A
- Molecular Weight
- 51548.055 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52