2-[(3,3,5-Trimethylcyclohexyl)acetyl]cyclopentan-1-one
| Common Name: |
2-[(3,3,5-Trimethylcyclohexyl)acetyl]cyclopentan-1-one |
| IUPAC Name: |
2-[2-(3,3,5-trimethylcyclohexyl)acetyl]cyclopentan-1-one |
| Molecular Formula: |
C11H20O |
| SMILES: |
CC1CC(CC(C1)(C)C)CC(=O)C2CCCC2=O |
| Inchi: |
1S/C16H26O2/c1-11-7-12(10-16(2,3)9-11)8-15(18)13-5-4-6-14(13)17/h11-13H,4-10H2,1-3H3 |
| Inchi Key: |
JIJOZOBTAJWEID-UHFFFAOYSA-N |
| Cas No: |
84642-57-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
168.28 |
| Mass (g/mol) |
250.19328 |
| Molar Refractivity |
54.94 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
355.00 to 357.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000029 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.64 |
| LogP |
3.777 |
| iLOGP |
2.83 |
| XLOGP3 |
3.38 |
| WLOGP |
2.92 |
| MLOGP |
2.88 |
| ESOL Log S |
-2.75 |
| ESOL Solubility (mg/ml) |
0.3 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.48 |
| Ali Solubility (mg/ml) |
0.06 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.89 |
| Silicos-IT Solubility (mg/ml) |
2.19 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.93 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.288 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.416 |
| 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 |
1 |
| 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 |
