Bicyclol
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Bicyclol
- DrugBank Accession Number
- DB16014
- Background
Bicyclol is under investigation in clinical trial NCT02944552 (The Multi Center, Randomized, Double-blind, Positive Controlled Study of Bicyclol in the Treatment of Acute DILI).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 390.344
Monoisotopic: 390.09508216 - Chemical Formula
- C19H18O9
- Synonyms
- 4,4'-bi-1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester
- External IDs
- SY 801
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9734122TH2
- CAS number
- 118159-48-1
- InChI Key
- KXMTXZACPVCDMH-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3
- IUPAC Name
- methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylate
- SMILES
- COC(=O)C1=C(C2=C(OCO2)C(OC)=C1)C1=C(CO)C=C(OC)C2=C1OCO2
References
- General References
- Not Available
- External Links
- ChemSpider
- 7997503
- ChEMBL
- CHEMBL482035
- ZINC
- ZINC000002012988
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Recruiting Treatment Acute Liver Injury, Drug Induced 1 2 Completed Treatment Acute Liver Injury, Drug Induced 1 Not Available Recruiting Treatment Acute Liver Injury, Drug Induced 1 Not Available Unknown Status Not Available Non-Small Cell Lung Cancer (NSCLC) / Viral Hepatitis B 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.271 mg/mL ALOGPS logP 1.55 ALOGPS logP 1.79 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 15.03 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 101.91 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 94.5 m3·mol-1 Chemaxon Polarizability 38.06 Å3 Chemaxon Number of Rings 4 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-d2accd628b7ff805b44c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-0009000000-4e68e8d7cf8dce62cb6e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-d7d181a2fc4251438cbc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08i3-0119000000-8c1019814cb09118f369 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-0009000000-738855aa1c8db2d7b3c4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0r09-0209000000-35e7b901eb24cdc7458c 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]- 202.1908634 predictedDarkChem Lite v0.1.0 [M+H]+ 201.8904634 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.6003634 predictedDarkChem Lite v0.1.0
Drug created at December 11, 2020 17:25 / Updated at December 11, 2020 21:54