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Eosin Scarlet

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Eosin Scarlet
IUPAC Name: disodium;2-(4,5-dibromo-2,7-dinitro-3-oxido-6-oxoxanthen-9-yl)benzoate
Molecular Formula: C20H6Br2N2Na2O9
SMILES: C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])[O-])Br)Br)[N+](=O)[O-])C(=O)[O-].[Na+].[Na+]
Inchi: 1S/C20H8Br2N2O9.2Na/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
Inchi Key: GYYTYUGGVBYJHE-UHFFFAOYSA-L
Cas No: 548-24-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 29090
Zinc: ZINC4261930
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 624.06
Mass (g/mol) 621.824
Molar Refractivity 122.74
Net Charge -2
HBD
HBA 9
Rt Bonds 4
Rings 4
TPSA 185.04
Hetero Atoms 13
Heavy Atoms 35
Aromatic Heavy Atoms 20
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 5.31
iLOGP -25.74
XLOGP3 4.46
WLOGP 4.41
MLOGP 1.49
ESOL Log S -6.68
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -8.07
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.79
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.94
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.602
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.14
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 1
OCT1 inhibitor 0
OCT2 inhibitor 0