Calystegine B2
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Calystegine B2
- DrugBank Accession Number
- DB04658
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 175.1824
Monoisotopic: 175.084457909 - Chemical Formula
- C7H13NO4
- Synonyms
- Calystegine B(2)
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AAlpha-galactosidase A inhibitorHumans 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
- Kingdom
- Organic compounds
- Super Class
- Alkaloids and derivatives
- Class
- Tropane alkaloids
- Sub Class
- Not Available
- Direct Parent
- Tropane alkaloids
- Alternative Parents
- Piperidines / Pyrrolidines / Secondary alcohols / Hemiaminals / Cyclic alcohols and derivatives / Polyols / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Alkanolamine / Amine / Azacycle / Cyclic alcohol / Hemiaminal / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7LZN33KW88
- CAS number
- 127414-85-1
- InChI Key
- FXFBVZOJVHCEDO-IBISWUOJSA-N
- InChI
- InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
- IUPAC Name
- (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
- SMILES
- [H][C@]12CC[C@](O)(N1)[C@@H](O)[C@H](O)[C@H]2O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 124434
- PubChem Substance
- 46505662
- ChemSpider
- 110826
- BindingDB
- 36389
- ChEMBL
- CHEMBL526330
- ZINC
- ZINC000012504453
- PDBe Ligand
- CGB
- PDB Entries
- 2cbv / 4iie
Clinical Trials
- Clinical Trials
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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 733.0 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.1 Chemaxon logS 0.62 ALOGPS pKa (Strongest Acidic) 12.13 Chemaxon pKa (Strongest Basic) 8.57 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 92.95 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 39.07 m3·mol-1 Chemaxon Polarizability 16.68 Å3 Chemaxon Number of Rings 2 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 - 0.7123 Blood Brain Barrier + 0.534 Caco-2 permeable - 0.6842 P-glycoprotein substrate Non-substrate 0.5488 P-glycoprotein inhibitor I Non-inhibitor 0.9647 P-glycoprotein inhibitor II Non-inhibitor 0.9958 Renal organic cation transporter Non-inhibitor 0.8749 CYP450 2C9 substrate Non-substrate 0.7764 CYP450 2D6 substrate Non-substrate 0.7906 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.9239 CYP450 2C9 inhibitor Non-inhibitor 0.9449 CYP450 2D6 inhibitor Non-inhibitor 0.9345 CYP450 2C19 inhibitor Non-inhibitor 0.9222 CYP450 3A4 inhibitor Non-inhibitor 0.9917 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9814 Ames test Non AMES toxic 0.731 Carcinogenicity Non-carcinogens 0.9745 Biodegradation Ready biodegradable 0.7408 Rat acute toxicity 2.2497 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9949 hERG inhibition (predictor II) Non-inhibitor 0.9429
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.5930113 predictedDarkChem Lite v0.1.0 [M-H]- 138.4799 predictedDeepCCS 1.0 (2019) [M+H]+ 134.8115113 predictedDarkChem Lite v0.1.0 [M+H]+ 140.71559 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.9300113 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.32925 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-galactosidase A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the hydrolysis of glycosphingolipids and participates in their degradation in the lysosome
- Specific Function
- alpha-galactosidase activity
- Gene Name
- GLA
- Uniprot ID
- P06280
- Uniprot Name
- Alpha-galactosidase A
- Molecular Weight
- 48766.34 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsBeta-glucosidase A
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- beta-glucosidase activity
- Gene Name
- bglA
- Uniprot ID
- Q08638
- Uniprot Name
- Beta-glucosidase A
- Molecular Weight
- 51548.055 Da
Drug created at September 11, 2007 17:49 / Updated at August 26, 2024 19:22