2-(1,3-Dioxo-2,3-dihydro-1h-inden-2-yl)quinoline-6,8-disulfonic acid
| Common Name: |
2-(1,3-Dioxo-2,3-dihydro-1h-inden-2-yl)quinoline-6,8-disulfonic acid |
| IUPAC Name: |
2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonic acid |
| Molecular Formula: |
C18H11NO8S2 |
| 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 |
| Inchi: |
1S/C18H11NO8S2/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) |
| Inchi Key: |
OESPFRYVCUTRKF-UHFFFAOYSA-N |
| Cas No: |
94803-32-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
433.41 |
| Mass (g/mol) |
432.993 |
| Molar Refractivity |
99.42 |
| Net Charge |
|
| HBD |
2 |
| HBA |
9 |
| Rt Bonds |
3 |
| Rings |
4 |
| TPSA |
172.53 |
| Hetero Atoms |
11 |
| Heavy Atoms |
29 |
| Aromatic Heavy Atoms |
16 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.06 |
| LogP |
1.891 |
| iLOGP |
-0.75 |
| XLOGP3 |
0.87 |
| WLOGP |
4.05 |
| MLOGP |
0.70 |
| ESOL Log S |
-3.29 |
| ESOL Solubility (mg/ml) |
0.225 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.08 |
| Ali Solubility (mg/ml) |
0.04 |
| 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 |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.33 |
| Bioavailability Score |
0.11 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.316 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.154 |
| 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 |
