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OREGON GREEN 488 CARBOXYLATE

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Overview

Structure
DrugBank ID
DB04750
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
OREGON GREEN 488 CARBOXYLATE
DrugBank Accession Number
DB04750
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 412.2967
Monoisotopic: 412.039459084
Chemical Formula
C21H10F2O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
M-phthalic acid and derivatives / Benzoic acids / O-fluorophenols / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Dicarboxylic acids and derivatives / Aryl fluorides / Heteroaromatic compounds / Cyclic ketones / Oxacyclic compounds
show 4 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-fluorophenol / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
xanthene dye (CHEBI:44777)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BRJCLSQFZSHLRL-UHFFFAOYSA-N
InChI
InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
IUPAC Name
4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid
SMILES
OC(=O)C1=CC(C(O)=O)=C(C=C1)C1=C2C=C(F)C(=O)C=C2OC2=CC(O)=C(F)C=C12

References

General References
Not Available
PubChem Compound
5289081
PubChem Substance
46508978
ChemSpider
4451116
ChEBI
44777
ZINC
ZINC000012504493
PDBe Ligand
ORE
PDB Entries
2a9n

Clinical Trials

Clinical Trials
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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 Solubility0.0069 mg/mLALOGPS
logP2.94ALOGPS
logP3.01Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.26Chemaxon
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area121.13 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity111.09 m3·mol-1Chemaxon
Polarizability36.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9696
Blood Brain Barrier+0.81
Caco-2 permeable+0.626
P-glycoprotein substrateNon-substrate0.5332
P-glycoprotein inhibitor INon-inhibitor0.9165
P-glycoprotein inhibitor IINon-inhibitor0.8889
Renal organic cation transporterNon-inhibitor0.9267
CYP450 2C9 substrateNon-substrate0.8353
CYP450 2D6 substrateNon-substrate0.8924
CYP450 3A4 substrateNon-substrate0.7231
CYP450 1A2 substrateNon-inhibitor0.8603
CYP450 2C9 inhibitorInhibitor0.8826
CYP450 2D6 inhibitorNon-inhibitor0.9478
CYP450 2C19 inhibitorNon-inhibitor0.9106
CYP450 3A4 inhibitorNon-inhibitor0.8862
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8337
Ames testNon AMES toxic0.8798
CarcinogenicityNon-carcinogens0.9022
BiodegradationNot ready biodegradable0.9916
Rat acute toxicity4.2636 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.97
hERG inhibition (predictor II)Non-inhibitor0.9313
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-MSsplash10-0007-1009100000-489835e3f666331927dd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0006900000-f92ad2c87108d4bcb0e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-436bdb09349d6a59ceb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009200000-f7a84cc4c4f55058c825
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-4dcd3bc15ed016f6d88b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-0009000000-6afd3d0b6f92ac8352a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-37179d0f3e147be0a1ac
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]-192.20396
predicted
DeepCCS 1.0 (2019)
[M+H]+194.59952
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.51207
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52