3-(4-(1,1-Dimethylheptyl)-2-hydroxyphenyl)cyclohexanol
| Common Name: |
3-(4-(1,1-Dimethylheptyl)-2-hydroxyphenyl)cyclohexanol |
| IUPAC Name: |
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol |
| Molecular Formula: |
C21H34O2 |
| SMILES: |
CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O |
| Inchi: |
1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1 |
| Inchi Key: |
ZWWRREXSUJTKNN-AEFFLSMTSA-N |
| Cas No: |
70434-82-1 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
318.49 |
| Mass (g/mol) |
318.256 |
| Molar Refractivity |
99.82 |
| Net Charge |
|
| HBD |
2 |
| HBA |
2 |
| Rt Bonds |
7 |
| Rings |
2 |
| TPSA |
40.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
23 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
1.31X10-9 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
5.659 |
| iLOGP |
3.92 |
| XLOGP3 |
6.68 |
| WLOGP |
5.66 |
| MLOGP |
4.22 |
| ESOL Log S |
-5.75 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-7.33 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.67 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.50 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.208 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.701 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
1 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
