5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal
| Common Name: |
5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal |
| IUPAC Name: |
(E)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal |
| Molecular Formula: |
C6H12OS |
| SMILES: |
CSCCC=C(CSC)C=O |
| Inchi: |
1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+ |
| Inchi Key: |
VVZWQNGEMWJSTM-XBXARRHUSA-N |
| Cas No: |
59902-01-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
132.22 |
| Mass (g/mol) |
190.049 |
| Molar Refractivity |
37.86 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
48.03 |
| Hetero Atoms |
3 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
317.00 to 318.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.228 |
| iLOGP |
1.89 |
| XLOGP3 |
1.43 |
| WLOGP |
1.48 |
| MLOGP |
1.14 |
| ESOL Log S |
-1.56 |
| ESOL Solubility (mg/ml) |
3.64 |
| ESOL Solubility (mol/l) |
0.028 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.04 |
| Ali Solubility (mg/ml) |
1.2 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.89 |
| Silicos-IT Solubility (mg/ml) |
17.1 |
| Silicos-IT Solubility (mol/l) |
0.13 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.09 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.761 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.758 |
| 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 |
