3-(5,5,6-Trimethylbicyclo(2.2.1)hept-2-yl)cyclohexanol
| Common Name: |
3-(5,5,6-Trimethylbicyclo(2.2.1)hept-2-yl)cyclohexanol |
| IUPAC Name: |
3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol |
| Molecular Formula: |
C16H28O |
| SMILES: |
CC1C2CC(C1(C)C)CC2C3CCCC(C3)O |
| Inchi: |
1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3 |
| Inchi Key: |
BWVZAZPLUTUBKD-UHFFFAOYSA-N |
| Cas No: |
3407-42-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
236.39 |
| Mass (g/mol) |
236.214 |
| Molar Refractivity |
73.59 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
3 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
145.00 @ 3.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.0133 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.856 |
| iLOGP |
3.35 |
| XLOGP3 |
4.64 |
| WLOGP |
3.86 |
| MLOGP |
4.06 |
| ESOL Log S |
-4.16 |
| ESOL Solubility (mg/ml) |
0.016 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.79 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.69 |
| Silicos-IT Solubility (mg/ml) |
0.49 |
| 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) |
-4.45 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.989 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.453 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
