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Congo red

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Congo red
IUPAC Name: disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate
Molecular Formula: C32H24N6O6S2
SMILES: C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]
Inchi: 1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
Inchi Key: IQFVPQOLBLOTPF-UHFFFAOYSA-L
Cas No: 573-58-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 3
Veber Violations 1
Egan Violations 2
Muegge Violations 3

Cross References

PubChem: 11313
Zinc: ZINC3830554
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 696.66
Mass (g/mol) 696.084
Molar Refractivity 172.95
Net Charge -2
HBD 2
HBA 10
Rt Bonds 7
Rings 6
TPSA 232.64
Hetero Atoms 14
Heavy Atoms 48
Aromatic Heavy Atoms 32
Melting Point (°C) >360
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 8.149
iLOGP -24.06
XLOGP3 5.73
WLOGP 9.64
MLOGP 4.12
ESOL Log S -7.80
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -10.38
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -11.10
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.48
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.898
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.626
Carcinogenicity (Binary) 1
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0