NAV

Lavendustin b

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

Identification

Generic Name
Lavendustin b
DrugBank Accession Number
DB16760
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 365.385
Monoisotopic: 365.126322716
Chemical Formula
C21H19NO5
Synonyms
Not Available
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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
7T53EGQ52Z
CAS number
125697-91-8
InChI Key
RTYOLBQXFXYMKY-UHFFFAOYSA-N
InChI
InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)
IUPAC Name
5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid
SMILES
OC(=O)C1=CC(=CC=C1O)N(CC1=CC=CC=C1O)CC1=CC=CC=C1O

References

General References
Not Available
ChemSpider
3758
BindingDB
50025606
ChEMBL
CHEMBL485258
ZINC
ZINC000002504634

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0202 mg/mLALOGPS
logP3.87ALOGPS
logP4.73Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.49Chemaxon
pKa (Strongest Basic)1.94Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area101.23 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity102.91 m3·mol-1Chemaxon
Polarizability37.32 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-014i-0009000000-3bcf2ef32277615473ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0159000000-e91daf6df206c966e4c2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-0009000000-e060e57d8bef48068d6c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-0790000000-27699007653f8b3b1eb4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-3192000000-9f1fbbb7cd626908161d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-82c1e3b614a845ca0124
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]-199.1673412
predicted
DarkChem Lite v0.1.0
[M-H]-198.8482412
predicted
DarkChem Lite v0.1.0
[M-H]-171.65813
predicted
DeepCCS 1.0 (2019)
[M+H]+199.7213412
predicted
DarkChem Lite v0.1.0
[M+H]+200.0610412
predicted
DarkChem Lite v0.1.0
[M+H]+174.01613
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.2413412
predicted
DarkChem Lite v0.1.0
[M+Na]+199.1145412
predicted
DarkChem Lite v0.1.0
[M+Na]+180.849
predicted
DeepCCS 1.0 (2019)

Drug created at February 24, 2022 22:18 / Updated at March 01, 2022 17:37