3-Hexanone, 5-mercapto-5-methyl-
| Common Name: |
3-Hexanone, 5-mercapto-5-methyl- |
| IUPAC Name: |
5-methyl-5-sulfanylhexan-3-one |
| Molecular Formula: |
C12H16O |
| SMILES: |
CCC(=O)CC(C)(C)S |
| Inchi: |
1S/C7H14OS/c1-4-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3 |
| Inchi Key: |
KTTLFUWDFUJAKG-UHFFFAOYSA-N |
| Cas No: |
851768-51-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
176.25 |
| Mass (g/mol) |
146.077 |
| Molar Refractivity |
54.55 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
198.78 |
| Vapor Pressure (mmHg@25.00 °C) |
0.353 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
2.064 |
| iLOGP |
2.36 |
| XLOGP3 |
2.55 |
| WLOGP |
2.09 |
| MLOGP |
2.67 |
| ESOL Log S |
-2.81 |
| ESOL Solubility (mg/ml) |
0.27 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.62 |
| Ali Solubility (mg/ml) |
0.42 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.82 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| 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) |
-5.56 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.352 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.861 |
| 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 |
