5-Methyl-3-butyltetrahydropyran-4-yl acetate
| Common Name: |
5-Methyl-3-butyltetrahydropyran-4-yl acetate |
| IUPAC Name: |
(3-butyl-5-methyloxan-4-yl) acetate |
| Molecular Formula: |
C12H22O3 |
| SMILES: |
CCCCC1COCC(C1OC(=O)C)C |
| Inchi: |
1S/C12H22O3/c1-4-5-6-11-8-14-7-9(2)12(11)15-10(3)13/h9,11-12H,4-8H2,1-3H3 |
| Inchi Key: |
XWNKVSFNBVIKJB-UHFFFAOYSA-N |
| Cas No: |
38285-49-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
214.30 |
| Mass (g/mol) |
214.157 |
| Molar Refractivity |
60.05 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
271.00 to 272.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
2.391 |
| iLOGP |
2.94 |
| XLOGP3 |
2.84 |
| WLOGP |
2.39 |
| MLOGP |
1.88 |
| ESOL Log S |
-2.63 |
| ESOL Solubility (mg/ml) |
0.505 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.24 |
| Ali Solubility (mg/ml) |
0.12 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.39 |
| Silicos-IT Solubility (mg/ml) |
0.88 |
| 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) |
-5.59 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.787 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.851 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
