Butanoic acid, 3-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
| Common Name: |
Butanoic acid, 3-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester |
| IUPAC Name: |
(5-methyl-2-propan-2-ylcyclohexyl) 3-hydroxybutanoate |
| Molecular Formula: |
C15H27NO3 |
| SMILES: |
CC1CCC(C(C1)OC(=O)CC(C)O)C(C)C |
| Inchi: |
1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3 |
| Inchi Key: |
XSJPRWBZLUYOOI-UHFFFAOYSA-N |
| Cas No: |
108766-16-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
269.38 |
| Mass (g/mol) |
242.188 |
| Molar Refractivity |
76.39 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
55.40 |
| Hetero Atoms |
3 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
337.00 to 339.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.87 |
| LogP |
2.761 |
| iLOGP |
3.06 |
| XLOGP3 |
3.39 |
| WLOGP |
2.37 |
| MLOGP |
2.12 |
| ESOL Log S |
-3.18 |
| ESOL Solubility (mg/ml) |
0.176 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.23 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.95 |
| Silicos-IT Solubility (mg/ml) |
0.3 |
| 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) |
-5.54 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.411 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.072 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
