NAV

Fluoresceinylthioureido

Identification

Generic Name
Fluoresceinylthioureido
DrugBank Accession Number
DB02455
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 434.464
Monoisotopic: 434.093642386
Chemical Formula
C23H18N2O5S
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
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
N-phenylthioureas / Benzoic acids / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Heteroaromatic compounds / Thioureas / Cyclic ketones / Oxacyclic compounds / Carboxylic acids / Organonitrogen compounds
show 2 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Cyclic ketone / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VHJFQSRUDVDTEO-UHFFFAOYSA-N
InChI
InChI=1S/C23H18N2O5S/c1-2-24-23(31)25-12-3-6-15(18(9-12)22(28)29)21-16-7-4-13(26)10-19(16)30-20-11-14(27)5-8-17(20)21/h3-11,26H,2H2,1H3,(H,28,29)(H2,24,25,31)
IUPAC Name
5-[(ethylcarbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
SMILES
[H]N(CC)C(=S)N([H])C1=CC=C(C(=C1)C(O)=O)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

References

General References
Not Available
PubChem Compound
49866988
PubChem Substance
46504910
ChemSpider
25056916
ZINC
ZINC000058631695
PDBe Ligand
FLG
PDB Entries
1ocb

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 Solubility0.00357 mg/mLALOGPS
logP3.83ALOGPS
logP3.39Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.46Chemaxon
pKa (Strongest Basic)-1.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.89 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity134.59 m3·mol-1Chemaxon
Polarizability45.02 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9851
Blood Brain Barrier-0.7757
Caco-2 permeable-0.5923
P-glycoprotein substrateSubstrate0.6945
P-glycoprotein inhibitor INon-inhibitor0.525
P-glycoprotein inhibitor IINon-inhibitor0.891
Renal organic cation transporterNon-inhibitor0.8364
CYP450 2C9 substrateNon-substrate0.7802
CYP450 2D6 substrateNon-substrate0.8127
CYP450 3A4 substrateNon-substrate0.5735
CYP450 1A2 substrateInhibitor0.5657
CYP450 2C9 inhibitorInhibitor0.5252
CYP450 2D6 inhibitorNon-inhibitor0.8011
CYP450 2C19 inhibitorInhibitor0.5199
CYP450 3A4 inhibitorNon-inhibitor0.6824
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8856
Ames testNon AMES toxic0.5594
CarcinogenicityNon-carcinogens0.6273
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6084 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8123
hERG inhibition (predictor II)Non-inhibitor0.7347
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-1000900000-5526e1ca11f011a32b3c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-2f8f9f2581d545dd93cd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05al-0009000000-3a2889a7f1ae1ea465fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2009000000-5f0ac629d497118a759a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pi1-1009200000-58605074c6196fd86f0a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6y-1009000000-f67e6d438597d5eee4c1
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]-195.74724
predicted
DeepCCS 1.0 (2019)
[M+H]+198.1428
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.13417
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17