Ethanone, 1-(2,3,4,5,6,7-hexahydro-1,1,3-trimethyl-1H-inden-5-yl)-
| Common Name: |
Ethanone, 1-(2,3,4,5,6,7-hexahydro-1,1,3-trimethyl-1H-inden-5-yl)- |
| IUPAC Name: |
1-[(3R,3aS,5R,7aR)-1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]propan-2-one |
| Molecular Formula: |
C12H20O2 |
| SMILES: |
CC1CC(C2C1CC(CC2)CC(=O)C)(C)C |
| Inchi: |
1S/C15H26O/c1-10-9-15(3,4)14-6-5-12(7-11(2)16)8-13(10)14/h10,12-14H,5-9H2,1-4H3/t10-,12+,13+,14-/m1/s1 |
| Inchi Key: |
YMCULJCILXEENE-VZZFWQQMSA-N |
| Cas No: |
87641-23-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
196.29 |
| Mass (g/mol) |
222.198 |
| Molar Refractivity |
58.53 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
82.00 to 89.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
4.064 |
| iLOGP |
2.82 |
| XLOGP3 |
3.44 |
| WLOGP |
2.93 |
| MLOGP |
2.65 |
| ESOL Log S |
-3.03 |
| ESOL Solubility (mg/ml) |
0.185 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.67 |
| Ali Solubility (mg/ml) |
0.04 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.48 |
| Silicos-IT Solubility (mg/ml) |
0.64 |
| 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) |
-5.05 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.592 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.637 |
| 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 |
