Furfuryl 2-methyl-3-furyl disulfide
| Common Name: |
Furfuryl 2-methyl-3-furyl disulfide |
| IUPAC Name: |
3-(furan-2-ylmethyldisulfanyl)-2-methylfuran |
| Molecular Formula: |
C10H10O2S2 |
| SMILES: |
CC1=C(C=CO1)SSCC2=CC=CO2 |
| Inchi: |
1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3 |
| Inchi Key: |
FVCZDGBJCOHRKY-UHFFFAOYSA-N |
| Cas No: |
109537-55-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
226.32 |
| Mass (g/mol) |
226.012 |
| Molar Refractivity |
59.06 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
76.88 |
| Hetero Atoms |
4 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
10 |
| Melting Point (°C) |
122.00 |
| Boiling Point (°C@760.00mm Hg) |
398.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.20 |
| LogP |
4.122 |
| iLOGP |
2.91 |
| XLOGP3 |
2.96 |
| WLOGP |
4.29 |
| MLOGP |
1.53 |
| ESOL Log S |
-3.44 |
| ESOL Solubility (mg/ml) |
0.082 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.24 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.34 |
| 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 |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.58 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.859 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.667 |
| 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 |
