1,2,3,3a,4,5,6,8a-Octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl propionate
| Common Name: |
1,2,3,3a,4,5,6,8a-Octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl propionate |
| IUPAC Name: |
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) propanoate |
| Molecular Formula: |
C18H28O2 |
| SMILES: |
CCC(=O)OC1CC(C2CC(=C(C)C)CC2C(=C1)C)C |
| Inchi: |
1S/C18H28O2/c1-6-18(19)20-15-7-12(4)16-9-14(11(2)3)10-17(16)13(5)8-15/h7,13,15-17H,6,8-10H2,1-5H3 |
| Inchi Key: |
ZXXZNGHSKXHZPG-UHFFFAOYSA-N |
| Cas No: |
10486-26-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
276.41 |
| Mass (g/mol) |
276.209 |
| Molar Refractivity |
84.75 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
290.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.72 |
| LogP |
4.657 |
| iLOGP |
3.86 |
| XLOGP3 |
4.05 |
| WLOGP |
4.66 |
| MLOGP |
4.08 |
| ESOL Log S |
-3.91 |
| ESOL Solubility (mg/ml) |
0.034 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.31 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.54 |
| Silicos-IT Solubility (mg/ml) |
0.08 |
| 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) |
-5.11 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.748 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.238 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| 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 |
0 |
| OCT2 inhibitor |
0 |
