S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
| Common Name: |
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate |
| IUPAC Name: |
S-(2,5-dimethylfuran-3-yl) furan-2-carbothioate |
| Molecular Formula: |
C11H10O3S |
| SMILES: |
CC1=CC(=C(O1)C)SC(=O)C2=CC=CO2 |
| Inchi: |
1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3 |
| Inchi Key: |
IHJDHYVSIRCWIT-UHFFFAOYSA-N |
| Cas No: |
55764-31-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.26 |
| Mass (g/mol) |
222.035 |
| Molar Refractivity |
57.54 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
68.65 |
| Hetero Atoms |
4 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
10 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
287.00 to 288.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.18 |
| LogP |
3.422 |
| iLOGP |
2.69 |
| XLOGP3 |
3.14 |
| WLOGP |
3.42 |
| MLOGP |
0.86 |
| ESOL Log S |
-3.49 |
| ESOL Solubility (mg/ml) |
0.072 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.25 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.18 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.43 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.938 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.673 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
