Cyclohexanepropanol, 2,2,6-trimethyl-alpha-propyl-
| Common Name: |
Cyclohexanepropanol, 2,2,6-trimethyl-alpha-propyl- |
| IUPAC Name: |
1-(2,2,6-trimethylcyclohexyl)hexan-3-ol |
| Molecular Formula: |
C15H30O |
| SMILES: |
CCCC(CCC1C(CCCC1(C)C)C)O |
| Inchi: |
1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3 |
| Inchi Key: |
BVDMQAQCEBGIJR-UHFFFAOYSA-N |
| Cas No: |
70788-30-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
226.40 |
| Mass (g/mol) |
226.23 |
| Molar Refractivity |
73.01 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
278.00 to 279.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000469 |
| Vapor Density (Air =1) |
7.9 |
| Fraction Csp3 |
1.00 |
| LogP |
4.39 |
| iLOGP |
3.50 |
| XLOGP3 |
5.21 |
| WLOGP |
4.39 |
| MLOGP |
3.81 |
| ESOL Log S |
-4.20 |
| ESOL Solubility (mg/ml) |
0.014 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.38 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.72 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-3.98 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.181 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.041 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
