Identification
- Generic Name
- Fluorescin
- DrugBank Accession Number
- DB07764
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for Fluorescin (DB07764)
- Weight
-
Average: 334.3222
Monoisotopic: 334.084123558 - Chemical Formula
- C20H14O5
- Synonyms
-
- 2-(3,6-dihydroxyxanthen-9-yl)benzoic acid
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UIg gamma-1 chain C region Not Available Humans - 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
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" 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
-
Not Available
- Chemical TaxonomyProvided byClassyfire
-
- 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
- 一般引用
- Not Available
- External Links
-
- 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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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
-
Property Value Source Water Solubility 0.0159 mg/mL ALOGPS logP 3.99 ALOGPS logP 4.06 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 3.89 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.99 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 91.84 m3·mol-1 Chemaxon Polarizability 33.88 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.982 Blood Brain Barrier + 0.7005 Caco-2 permeable + 0.6877 P-glycoprotein substrate Non-substrate 0.5483 P-glycoprotein inhibitor I Non-inhibitor 0.9351 P-glycoprotein inhibitor II Non-inhibitor 0.8655 Renal organic cation transporter Non-inhibitor 0.9089 CYP450 2C9 substrate Non-substrate 0.7882 CYP450 2D6 substrate Non-substrate 0.9148 CYP450 3A4 substrate Non-substrate 0.7064 CYP450 1A2 substrate Non-inhibitor 0.6792 CYP450 2C9 inhibitor Inhibitor 0.9232 CYP450 2D6 inhibitor Non-inhibitor 0.9547 CYP450 2C19 inhibitor Non-inhibitor 0.5893 CYP450 3A4 inhibitor Non-inhibitor 0.8173 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6095 Ames test Non AMES toxic 0.9928 Carcinogenicity Non-carcinogens 0.9273 Biodegradation Not ready biodegradable 0.7785 Rat acute toxicity 3.6405 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9687 hERG inhibition (predictor II) Non-inhibitor 0.9311
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 分子量
- 36105.695 Da
References
- 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