1,2,3,3a,4,5,6,8a-Octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl formate
| Common Name: |
1,2,3,3a,4,5,6,8a-Octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl formate |
| IUPAC Name: |
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) formate |
| Molecular Formula: |
C16H24O2 |
| SMILES: |
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC=O |
| Inchi: |
1S/C16H24O2/c1-10(2)13-7-15-11(3)5-14(18-9-17)6-12(4)16(15)8-13/h5,9,12,14-16H,6-8H2,1-4H3 |
| Inchi Key: |
DMDRCZJUQQXMNF-UHFFFAOYSA-N |
| Cas No: |
10486-25-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
248.36 |
| Mass (g/mol) |
248.178 |
| Molar Refractivity |
75.52 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
280.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.69 |
| LogP |
3.877 |
| iLOGP |
3.25 |
| XLOGP3 |
3.59 |
| WLOGP |
3.88 |
| MLOGP |
3.60 |
| ESOL Log S |
-3.51 |
| ESOL Solubility (mg/ml) |
0.077 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.83 |
| Ali Solubility (mg/ml) |
0.04 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.76 |
| Silicos-IT Solubility (mg/ml) |
0.43 |
| 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) |
-5.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.671 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.498 |
| 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 |
