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Acid yellow 3

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Acid yellow 3
IUPAC Name: disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate
Molecular Formula: C18H9NNa2O8S2
SMILES: C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Inchi: 1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
Inchi Key: FZUOVNMHEAPVBW-UHFFFAOYSA-L
Cas No: 8004-92-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 1
Egan Violations 1
Muegge Violations 1

Cross References

PubChem: 24671
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 477.38
Mass (g/mol) 476.956
Molar Refractivity 95.71
Net Charge
HBD
HBA 9
Rt Bonds 3
Rings 4
TPSA 178.19
Hetero Atoms
Heavy Atoms 31
Aromatic Heavy Atoms 16
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 4.110000 
Vapor Pressure (mmHg@25.00 °C) 4.11X10-22
Vapor Density (Air =1)
Fraction Csp3 0.06
LogP
iLOGP -27.36
XLOGP3 0.87
WLOGP 3.37
MLOGP 0.70
ESOL Log S -3.53
ESOL Solubility (mg/ml) 0.14
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.20
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.19
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -8.59
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.98
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.974
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0