Furfuryl propyl disulfide
Common Name: |
Furfuryl propyl disulfide |
IUPAC Name: |
2-[(propyldisulfanyl)methyl]furan |
Molecular Formula: |
C12H20O3 |
SMILES: |
CCCSSCC1=CC=CO1 |
Inchi: |
1S/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3 |
Inchi Key: |
YCXWJNAAXGVFED-UHFFFAOYSA-N |
Cas No: |
252736-36-0 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
0 |
Name |
Value |
Molecular Weight (g/mol) |
212.29 |
Mass (g/mol) |
188.033 |
Molar Refractivity |
59.17 |
Net Charge |
|
HBD |
|
HBA |
3 |
Rt Bonds |
6 |
Rings |
1 |
TPSA |
43.37 |
Hetero Atoms |
3 |
Heavy Atoms |
15 |
Aromatic Heavy Atoms |
0 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
253.00 to 254.00 |
Vapor Pressure (mmHg@25.00 °C) |
0.025 |
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.83 |
LogP |
3.571 |
iLOGP |
2.76 |
XLOGP3 |
2.45 |
WLOGP |
2.33 |
MLOGP |
1.77 |
ESOL Log S |
-2.30 |
ESOL Solubility (mg/ml) |
1.05 |
ESOL Solubility (mol/l) |
0.005 |
ESOL Class: esol_class |
Soluble |
Ali Log S |
-3.00 |
Ali Solubility (mg/ml) |
0.21 |
Ali Solubility (mol/l) |
0 |
Ali Class |
Soluble |
Silicos-IT LogSw |
-2.79 |
Silicos-IT Solubility (mg/ml) |
0.35 |
Silicos-IT Solubility (mol/l) |
0 |
Silicos-IT Class |
Soluble |
Name |
Value |
GI Absorption |
High |
BBB Permeable |
1 |
PgP Substrate |
0 |
Log Kp (cm/s) |
-5.86 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
0.919 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
2.42 |
Carcinogenicity (Binary) |
0 |
Carcinogenicity (Trinary) |
Non-required |
Eye Irritation |
1 |
Hepatotoxicity |
0 |
Androgen Receptor Binding |
0 |
Aromatase Binding |
0 |
Estrogen Receptor Binding |
0 |
Glucocorticoid Receptor Binding |
0 |
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 |