Methylthiomethyl butyrate
| Common Name: |
Methylthiomethyl butyrate |
| IUPAC Name: |
methylsulfanylmethyl butanoate |
| Molecular Formula: |
C14H28O |
| SMILES: |
CCCC(=O)OCSC |
| Inchi: |
1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3 |
| Inchi Key: |
PGAUNUCMBMQPFT-UHFFFAOYSA-N |
| Cas No: |
74758-93-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
212.37 |
| Mass (g/mol) |
148.056 |
| Molar Refractivity |
69.61 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
11 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
182.00 to 183.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.818 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.93 |
| LogP |
1.65 |
| iLOGP |
3.54 |
| XLOGP3 |
5.68 |
| WLOGP |
4.74 |
| MLOGP |
3.80 |
| ESOL Log S |
-4.01 |
| ESOL Solubility (mg/ml) |
0.021 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.80 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.71 |
| Silicos-IT Solubility (mg/ml) |
0 |
| 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) |
-3.56 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.397 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.054 |
| 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 |
