NAV

Baicalein

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Baicalein
DrugBank Accession Number
DB16101
Background

Baicalein is under investigation in clinical trial NCT03830684 (A Randomized, Double-blind, Placebo-controlled, Multicenter and Phase ⅡA Clinical Trial for the Effectiveness and Safety of Baicalein Tablets in the Treatment of Improve Other Aspects of Healthy Adult With Influenza Fever).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 270.24
Monoisotopic: 270.052823422
Chemical Formula
C15H10O5
Synonyms
  • Noroxylin
External IDs
  • NSC-661431
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
49QAH60606
CAS number
491-67-8
InChI Key
FXNFHKRTJBSTCS-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
IUPAC Name
5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
SMILES
OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0134890
KEGG Compound
C10023
ChemSpider
4444924
BindingDB
50009001
RxNav
1592893
ChEBI
2979
ChEMBL
CHEMBL8260
ZINC
ZINC000003871633
PDBe Ligand
3WL
Wikipedia
Baicalein
PDB Entries
4x2a / 6m2n / 7xax / 8a0q / 8bzs / 8imf

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2Unknown StatusTreatmentFlu caused by Influenza1

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 Solubility0.153 mg/mLALOGPS
logP3.19ALOGPS
logP2.71Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.76Chemaxon
pKa (Strongest Basic)-5.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.99 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity72.91 m3·mol-1Chemaxon
Polarizability26.66 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-00di-0090000000-c748c5a969db9bf7696c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-b1c547ffa1509d387bbe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-bad758f6649921698c64
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02ti-0090000000-68f163f764dd7ac19750
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0j4i-0490000000-8444289d87a68ab2d146
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03k9-3950000000-5e63e48784c133386646
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]-170.2719907
predicted
DarkChem Lite v0.1.0
[M-H]-171.2491907
predicted
DarkChem Lite v0.1.0
[M-H]-170.4846907
predicted
DarkChem Lite v0.1.0
[M-H]-154.92577
predicted
DeepCCS 1.0 (2019)
[M+H]+172.7197907
predicted
DarkChem Lite v0.1.0
[M+H]+171.3871907
predicted
DarkChem Lite v0.1.0
[M+H]+173.0107907
predicted
DarkChem Lite v0.1.0
[M+H]+157.28395
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.6289907
predicted
DarkChem Lite v0.1.0
[M+Na]+170.8981907
predicted
DarkChem Lite v0.1.0
[M+Na]+170.4749907
predicted
DarkChem Lite v0.1.0
[M+Na]+163.5126
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:05 / Updated at December 20, 2020 03:36