Sodium diphenyldiazo-bis(alpha-naphthylaminesulfonate)
| Common Name: |
Sodium diphenyldiazo-bis(alpha-naphthylaminesulfonate) |
| IUPAC Name: |
sodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid |
| Molecular Formula: |
C32H24N6NaO6S2+ |
| 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+] |
| Inchi: |
1S/C32H24N6O6S2.Na/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;+1 |
| Inchi Key: |
RIHGOHWEPZTTGD-UHFFFAOYSA-N |
| Cas No: |
573-58-0 |
| Name |
Value |
| Lipinski Violations |
2 |
| Ghose Violations |
4 |
| Veber Violations |
1 |
| Egan Violations |
2 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
675.69 |
| Mass (g/mol) |
675.11 |
| Molar Refractivity |
176.65 |
| Net Charge |
|
| HBD |
4 |
| HBA |
10 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
226.98 |
| Hetero Atoms |
|
| Heavy Atoms |
47 |
| Aromatic Heavy Atoms |
32 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
|
| iLOGP |
-6.95 |
| XLOGP3 |
5.73 |
| WLOGP |
10.33 |
| MLOGP |
4.12 |
| ESOL Log S |
-7.68 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-10.26 |
| 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 |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.35 |
| Bioavailability Score |
0.11 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.855 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.687 |
| 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 |
