Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)-
| Common Name: |
Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)- |
| IUPAC Name: |
propyl (2S)-2-(2-methylbutan-2-yloxy)propanoate |
| Molecular Formula: |
C17H30O2 |
| SMILES: |
CCCOC(=O)C(C)OC(C)(C)CC |
| Inchi: |
1S/C11H22O3/c1-6-8-13-10(12)9(3)14-11(4,5)7-2/h9H,6-8H2,1-5H3/t9-/m0/s1 |
| Inchi Key: |
KPUAQAYQMYWKBV-VIFPVBQESA-N |
| Cas No: |
319002-92-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
266.42 |
| Mass (g/mol) |
202.157 |
| Molar Refractivity |
81.04 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
18.46 |
| Hetero Atoms |
3 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
252.23 |
| Vapor Pressure (mmHg@25.00 °C) |
0.02 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
2.533 |
| iLOGP |
3.79 |
| XLOGP3 |
4.41 |
| WLOGP |
4.40 |
| MLOGP |
3.64 |
| ESOL Log S |
-4.07 |
| ESOL Solubility (mg/ml) |
0.023 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.52 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.58 |
| Silicos-IT Solubility (mg/ml) |
0.07 |
| 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) |
-4.79 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.755 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.487 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
