3-Hydroxy-5-methyl-2-hexanone
| Common Name: |
3-Hydroxy-5-methyl-2-hexanone |
| IUPAC Name: |
3-hydroxy-5-methylhexan-2-one |
| Molecular Formula: |
C7H10O3 |
| SMILES: |
CC(C)CC(C(=O)C)O |
| Inchi: |
1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3 |
| Inchi Key: |
LZDPYURTPRCDJG-UHFFFAOYSA-N |
| Cas No: |
163038-04-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
142.15 |
| Mass (g/mol) |
130.099 |
| Molar Refractivity |
35.55 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
35.53 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
39.00 to 41.00 @ 0.06 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.426 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.57 |
| LogP |
0.982 |
| iLOGP |
2.07 |
| XLOGP3 |
1.01 |
| WLOGP |
0.85 |
| MLOGP |
-0.57 |
| ESOL Log S |
-1.29 |
| ESOL Solubility (mg/ml) |
7.26 |
| ESOL Solubility (mol/l) |
0.051 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.35 |
| Ali Solubility (mg/ml) |
6.42 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.24 |
| Silicos-IT Solubility (mg/ml) |
8.27 |
| Silicos-IT Solubility (mol/l) |
0.06 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.45 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.667 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.638 |
| 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 |
