3-Hydroxy-3-methyl-2,4-nonanedione
| Common Name: |
3-Hydroxy-3-methyl-2,4-nonanedione |
| IUPAC Name: |
3-hydroxy-3-methylnonane-2,4-dione |
| Molecular Formula: |
C15H24 |
| SMILES: |
CCCCCC(=O)C(C)(C(=O)C)O |
| Inchi: |
1S/C10H18O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h13H,4-7H2,1-3H3 |
| Inchi Key: |
LWAGDIOTWITDPB-UHFFFAOYSA-N |
| Cas No: |
544409-58-7 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.35 |
| Mass (g/mol) |
186.126 |
| Molar Refractivity |
70.42 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
0.00 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
275.00 to 276.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
1.476 |
| iLOGP |
3.43 |
| XLOGP3 |
5.27 |
| WLOGP |
4.75 |
| MLOGP |
4.53 |
| ESOL Log S |
-4.23 |
| ESOL Solubility (mg/ml) |
0.012 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.02 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.55 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.80 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.858 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.848 |
| 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 |
