4-Mercapto-4-methyl-2-hexanone
| Common Name: |
4-Mercapto-4-methyl-2-hexanone |
| IUPAC Name: |
4-methyl-4-sulfanylhexan-2-one |
| Molecular Formula: |
C13H22O3 |
| SMILES: |
CCC(C)(CC(=O)C)S |
| Inchi: |
1S/C7H14OS/c1-4-7(3,9)5-6(2)8/h9H,4-5H2,1-3H3 |
| Inchi Key: |
YMQSGAOXQWNUPQ-UHFFFAOYSA-N |
| Cas No: |
851768-52-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
226.31 |
| Mass (g/mol) |
146.077 |
| Molar Refractivity |
62.78 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
35.53 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
198.00 to 199.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.353 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
2.064 |
| iLOGP |
2.96 |
| XLOGP3 |
3.57 |
| WLOGP |
2.74 |
| MLOGP |
2.56 |
| ESOL Log S |
-3.43 |
| ESOL Solubility (mg/ml) |
0.085 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.00 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.37 |
| Silicos-IT Solubility (mg/ml) |
0.97 |
| 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) |
-5.15 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.235 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.432 |
| 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 |
