Carbonic acid, 2-hydroxypropyl 5-methyl-2-(1-methylethyl)cyclohexyl ester
| Common Name: |
Carbonic acid, 2-hydroxypropyl 5-methyl-2-(1-methylethyl)cyclohexyl ester |
| IUPAC Name: |
2-hydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate |
| Molecular Formula: |
C14H26O4 |
| SMILES: |
CC1CCC(C(C1)OC(=O)OCC(C)O)C(C)C |
| Inchi: |
1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3 |
| Inchi Key: |
FLYJSXDJKBHQAU-UHFFFAOYSA-N |
| Cas No: |
156324-82-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
258.35 |
| Mass (g/mol) |
258.183 |
| Molar Refractivity |
71.22 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
55.76 |
| Hetero Atoms |
4 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
140.00 to 143.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.93 |
| LogP |
2.981 |
| iLOGP |
3.54 |
| XLOGP3 |
4.15 |
| WLOGP |
2.98 |
| MLOGP |
1.97 |
| ESOL Log S |
-3.66 |
| ESOL Solubility (mg/ml) |
0.057 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.03 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-1.76 |
| Silicos-IT Solubility (mg/ml) |
4.44 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.93 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.73 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.794 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
