NAV

Bicyclol

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
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
ChemSpider
7997503
ChEMBL
CHEMBL482035
ZINC
ZINC000002012988

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3RecruitingTreatmentAcute Liver Injury, Drug Induced1
2CompletedTreatmentAcute Liver Injury, Drug Induced1
Not AvailableRecruitingTreatmentAcute Liver Injury, Drug Induced1
Not AvailableUnknown StatusNot AvailableNon-Small Cell Lung Cancer (NSCLC) / Viral Hepatitis B1

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
PropertyValueSource
Water Solubility0.271 mg/mLALOGPS
logP1.55ALOGPS
logP1.79Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.03Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area101.91 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity94.5 m3·mol-1Chemaxon
Polarizability38.06 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-d2accd628b7ff805b44c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0009000000-4e68e8d7cf8dce62cb6e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-d7d181a2fc4251438cbc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08i3-0119000000-8c1019814cb09118f369
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0009000000-738855aa1c8db2d7b3c4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0r09-0209000000-35e7b901eb24cdc7458c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.1908634
predicted
DarkChem Lite v0.1.0
[M+H]+201.8904634
predicted
DarkChem Lite v0.1.0
[M+Na]+201.6003634
predicted
DarkChem Lite v0.1.0

Drug created at December 11, 2020 17:25 / Updated at December 11, 2020 21:54