Tetrahydrooxazine

Identification

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Name
Tetrahydrooxazine
Accession Number
DB03862  (EXPT02466)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 149.1451
Monoisotopic: 149.068807845
Chemical Formula
C5H11NO4
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEndoglucanase 5ANot AvailableBacillus agaradhaerens
UBeta-glucosidase ANot AvailableThermotoga 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
449101
PubChem Substance
46505176
ChemSpider
395723
BindingDB
36387
ChEMBL
CHEMBL1213467
HET
OXZ
PDB Entries
1w3j / 1w3k / 1w3l / 2yjq

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility783.0 mg/mLALOGPS
logP-2ALOGPS
logP-2.2ChemAxon
logS0.72ALOGPS
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)4.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area81.95 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.58 m3·mol-1ChemAxon
Polarizability13.86 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6292
Blood Brain Barrier-0.6457
Caco-2 permeable-0.6938
P-glycoprotein substrateNon-substrate0.6042
P-glycoprotein inhibitor INon-inhibitor0.7975
P-glycoprotein inhibitor IINon-inhibitor0.9617
Renal organic cation transporterNon-inhibitor0.9064
CYP450 2C9 substrateNon-substrate0.9236
CYP450 2D6 substrateNon-substrate0.8201
CYP450 3A4 substrateNon-substrate0.6801
CYP450 1A2 substrateNon-inhibitor0.9091
CYP450 2C9 inhibitorNon-inhibitor0.8997
CYP450 2D6 inhibitorNon-inhibitor0.8937
CYP450 2C19 inhibitorNon-inhibitor0.8869
CYP450 3A4 inhibitorNon-inhibitor0.977
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9881
Ames testNon AMES toxic0.619
CarcinogenicityNon-carcinogens0.92
BiodegradationNot ready biodegradable0.7957
Rat acute toxicity2.0769 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6812
hERG inhibition (predictor II)Non-inhibitor0.8782
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Secondary alcohol / Oxacycle / Azacycle / N-organohydroxylamine / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
oxazinane (CHEBI:44827)

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on January 02, 2020 05:20