(+/-)-Isobutyl 3-methylthiobutyrate
| Common Name: |
(+/-)-Isobutyl 3-methylthiobutyrate |
| IUPAC Name: |
2-methylpropyl 3-methylsulfanylbutanoate |
| Molecular Formula: |
C9H18O2S |
| SMILES: |
CC(C)COC(=O)CC(C)SC |
| Inchi: |
1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3 |
| Inchi Key: |
RRGSLXQIRFOAEM-UHFFFAOYSA-N |
| Cas No: |
127931-21-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
190.30 |
| Mass (g/mol) |
190.103 |
| Molar Refractivity |
54.25 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
51.60 |
| Hetero Atoms |
3 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
224.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.026 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.89 |
| LogP |
2.327 |
| iLOGP |
2.82 |
| XLOGP3 |
2.46 |
| WLOGP |
2.33 |
| MLOGP |
2.28 |
| ESOL Log S |
-2.17 |
| ESOL Solubility (mg/ml) |
1.28 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.19 |
| Ali Solubility (mg/ml) |
0.12 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.14 |
| Silicos-IT Solubility (mg/ml) |
1.38 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.719 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.217 |
| 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 |
