Tetrahydro-6-undecyl-2H-pyran-2-one
| Common Name: |
Tetrahydro-6-undecyl-2H-pyran-2-one |
| IUPAC Name: |
6-undecyloxan-2-one |
| Molecular Formula: |
C16H30O2 |
| SMILES: |
CCCCCCCCCCCC1CCCC(=O)O1 |
| Inchi: |
1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3 |
| Inchi Key: |
ZMJKQSSFLIFELJ-UHFFFAOYSA-N |
| Cas No: |
7370-44-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
254.41 |
| Mass (g/mol) |
254.225 |
| Molar Refractivity |
78.20 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
10 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
38.00 |
| Boiling Point (°C@760.00mm Hg) |
349.00 to 350.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000046 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.94 |
| LogP |
5.003 |
| iLOGP |
3.92 |
| XLOGP3 |
5.79 |
| WLOGP |
5.00 |
| MLOGP |
3.80 |
| ESOL Log S |
-4.41 |
| ESOL Solubility (mg/ml) |
0.01 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.11 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.11 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.74 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.713 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.69 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
