Butanoic acid, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester
| Common Name: |
Butanoic acid, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester |
| IUPAC Name: |
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate |
| Molecular Formula: |
C13H24O |
| SMILES: |
CCCC(=O)OC(C)(C)C1CCC(=CC1)C |
| Inchi: |
1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3 |
| Inchi Key: |
LWKWNIYBQLKBMQ-UHFFFAOYSA-N |
| Cas No: |
2153-28-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
196.33 |
| Mass (g/mol) |
224.178 |
| Molar Refractivity |
62.92 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
244.00 to 246.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.85 |
| LogP |
3.855 |
| iLOGP |
2.99 |
| XLOGP3 |
3.17 |
| WLOGP |
3.67 |
| MLOGP |
3.15 |
| ESOL Log S |
-2.86 |
| ESOL Solubility (mg/ml) |
0.273 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.27 |
| Ali Solubility (mg/ml) |
0.11 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.34 |
| Silicos-IT Solubility (mg/ml) |
0.09 |
| 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) |
-5.25 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.857 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.201 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
