NAV

Fluorescin

Identification

Generic Name
Fluorescin
DrugBank Accession Number
DB07764
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 334.3222
Monoisotopic: 334.084123558
Chemical Formula
C20H14O5
Synonyms
  • 2-(3,6-dihydroxyxanthen-9-yl)benzoic acid
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot AvailableHumans
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
Xanthenes
Alternative Parents
Diarylethers / Benzoic acids / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Diaryl ether / Ether
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
xanthenes (CHEBI:42492)
Affected organisms
Not Available

Chemical Identifiers

UNII
ES5WQ31089
CAS number
518-44-5
InChI Key
MURGITYSBWUQTI-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)
IUPAC Name
2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILES
OC(=O)C1=C(C=CC=C1)C1C2=CC=C(O)C=C2OC2=CC(O)=CC=C12

References

General References
Not Available
PubChem Compound
68205
PubChem Substance
99444235
ChemSpider
61512
ChEBI
42492
ChEMBL
CHEMBL1232699
ZINC
ZINC000005847030
PDBe Ligand
FDS
Wikipedia
Fluorescein
PDB Entries
7auy / 7av5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0159 mg/mLALOGPS
logP3.99ALOGPS
logP4.06Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.89Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.99 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity91.84 m3·mol-1Chemaxon
Polarizability33.88 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.982
Blood Brain Barrier+0.7005
Caco-2 permeable+0.6877
P-glycoprotein substrateNon-substrate0.5483
P-glycoprotein inhibitor INon-inhibitor0.9351
P-glycoprotein inhibitor IINon-inhibitor0.8655
Renal organic cation transporterNon-inhibitor0.9089
CYP450 2C9 substrateNon-substrate0.7882
CYP450 2D6 substrateNon-substrate0.9148
CYP450 3A4 substrateNon-substrate0.7064
CYP450 1A2 substrateNon-inhibitor0.6792
CYP450 2C9 inhibitorInhibitor0.9232
CYP450 2D6 inhibitorNon-inhibitor0.9547
CYP450 2C19 inhibitorNon-inhibitor0.5893
CYP450 3A4 inhibitorNon-inhibitor0.8173
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6095
Ames testNon AMES toxic0.9928
CarcinogenicityNon-carcinogens0.9273
BiodegradationNot ready biodegradable0.7785
Rat acute toxicity3.6405 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9687
hERG inhibition (predictor II)Non-inhibitor0.9311
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-0089000000-c81d6d452f6e4991db27
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0009000000-c6e32733eba36dc94a8f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-0095000000-395dc50f04667c8e1b28
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-609d6935f58b847df416
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-79e919a27c491bd77dcb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0289000000-f66dd76378d11e5ee416
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-059b-0090000000-79638e94ee7e8c62747e
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]-190.8025046
predicted
DarkChem Lite v0.1.0
[M-H]-190.5253046
predicted
DarkChem Lite v0.1.0
[M-H]-171.21205
predicted
DeepCCS 1.0 (2019)
[M+H]+190.5395046
predicted
DarkChem Lite v0.1.0
[M+H]+190.5554046
predicted
DarkChem Lite v0.1.0
[M+H]+173.57004
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.8515046
predicted
DarkChem Lite v0.1.0
[M+Na]+189.7568046
predicted
DarkChem Lite v0.1.0
[M+Na]+180.2484
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig gamma-1 chain C region
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52