1,2,3,3,4,5,6-Heptamethylbicyclo(2.2.2)oct-5-en-2-ol
| Common Name: |
1,2,3,3,4,5,6-Heptamethylbicyclo(2.2.2)oct-5-en-2-ol |
| IUPAC Name: |
1,2,3,3,4,5,6-heptamethylbicyclo[2.2.2]oct-5-en-2-ol |
| Molecular Formula: |
C15H26O |
| SMILES: |
CC1=C(C2(CCC1(C(C2(C)O)(C)C)C)C)C |
| Inchi: |
1S/C15H26O/c1-10-11(2)14(6)9-8-13(10,5)12(3,4)15(14,7)16/h16H,8-9H2,1-7H3 |
| Inchi Key: |
JFTZOJLENZMCHP-UHFFFAOYSA-N |
| Cas No: |
60362-71-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.37 |
| Mass (g/mol) |
222.198 |
| Molar Refractivity |
69.94 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
72.00 to 73.00 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.87 |
| LogP |
3.92 |
| iLOGP |
2.97 |
| XLOGP3 |
3.31 |
| WLOGP |
3.92 |
| MLOGP |
3.67 |
| ESOL Log S |
-3.30 |
| ESOL Solubility (mg/ml) |
0.11 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.41 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.17 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| 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) |
-5.31 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.737 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.9 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
