FLUORESCIN

Identification

Name
FLUORESCIN
Accession Number
DB07764
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
ES5WQ31089
CAS number
Not Available
Weight
Average: 334.3222
Monoisotopic: 334.084123558
Chemical Formula
C20H14O5
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=CC=CC=C1C1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
68205
PubChem Substance
99444235
ChemSpider
61512
ChEBI
42492
ChEMBL
CHEMBL1232699
HET
FDS

Clinical Trials

Clinical Trials
Not Available

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)-6ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Xanthene / Diaryl ether / Benzoic acid or derivatives / Benzoic acid / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / Benzenoid / Oxacycle / Carboxylic acid derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
xanthenes (CHEBI:42492)

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:25 / Updated on December 01, 2017 15:55