(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
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Identification
- Generic Name
- (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
- DrugBank Accession Number
- DB07367
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 316.3932
Monoisotopic: 316.199822016 - Chemical Formula
- C15H28N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism 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 piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Not Available
- Direct Parent
- Piperidines
- Alternative Parents
- Oxazolidines / Secondary alcohols / Isoureas / Propargyl-type 1,3-dipolar organic compounds / Polyols / Oxacyclic compounds / Carboximidamides / Azacyclic compounds / Alkanolamines / Organopnictogen compounds show 1 more
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Alkanolamine / Azacycle / Carboximidamide / Hydrocarbon derivative / Isourea / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound show 9 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QJILQIWQVOAQBB-FOERHGQSSA-N
- InChI
- InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11+,12+,13-,14+/m1/s1
- IUPAC Name
- (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
- SMILES
- [H][C@]12CO\C(=N/CCCCCCCC)N1[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937066
- PubChem Substance
- 99443838
- ChemSpider
- 25057981
- ZINC
- ZINC000038377610
- PDBe Ligand
- AM3
- PDB Entries
- 2wc3
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 3.71 mg/mL ALOGPS logP 1.1 ALOGPS logP 0.95 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 12.16 Chemaxon pKa (Strongest Basic) 2.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 105.75 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 80.43 m3·mol-1 Chemaxon Polarizability 35.56 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6543 Blood Brain Barrier - 0.7991 Caco-2 permeable - 0.6831 P-glycoprotein substrate Substrate 0.716 P-glycoprotein inhibitor I Non-inhibitor 0.7664 P-glycoprotein inhibitor II Non-inhibitor 0.8093 Renal organic cation transporter Non-inhibitor 0.7624 CYP450 2C9 substrate Non-substrate 0.7738 CYP450 2D6 substrate Non-substrate 0.8065 CYP450 3A4 substrate Substrate 0.5542 CYP450 1A2 substrate Non-inhibitor 0.8645 CYP450 2C9 inhibitor Non-inhibitor 0.8505 CYP450 2D6 inhibitor Non-inhibitor 0.8807 CYP450 2C19 inhibitor Non-inhibitor 0.8329 CYP450 3A4 inhibitor Non-inhibitor 0.9808 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9266 Ames test Non AMES toxic 0.582 Carcinogenicity Non-carcinogens 0.9307 Biodegradation Not ready biodegradable 0.9798 Rat acute toxicity 2.5796 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8114 hERG inhibition (predictor II) Non-inhibitor 0.7592
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-c87425131d205de808a5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0903000000-432b1693650013072b98 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1239000000-5df6f43926c52c424626 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-092i-8952000000-65af0f1c586948bccacc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0adi-6950000000-ee9b18eabbd26910ad50 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-03fd7fac2ab549628cbf 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]- 178.88329 predictedDeepCCS 1.0 (2019) [M+H]+ 182.14336 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.64062 predictedDeepCCS 1.0 (2019)
Targets
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1. 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
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52