cis-3-Tert-Butylcyclohexyl acetate
| Common Name: |
cis-3-Tert-Butylcyclohexyl acetate |
| IUPAC Name: |
[(1S,3R)-3-tert-butylcyclohexyl] acetate |
| Molecular Formula: |
C15H24 |
| SMILES: |
CC(=O)OC1CCCC(C1)C(C)(C)C |
| Inchi: |
1S/C12H22O2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m1/s1 |
| Inchi Key: |
NHUNEDUXIBOQML-MNOVXSKESA-N |
| Cas No: |
20298-72-0 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.35 |
| Mass (g/mol) |
198.162 |
| Molar Refractivity |
68.78 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
0.00 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
222.00 to 223.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.103 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
3.154 |
| iLOGP |
3.28 |
| XLOGP3 |
4.14 |
| WLOGP |
4.73 |
| MLOGP |
4.63 |
| ESOL Log S |
-3.72 |
| ESOL Solubility (mg/ml) |
0.039 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.85 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.52 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.61 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.882 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.715 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
