4-Tert-Pentylcyclohexanone
| Common Name: |
4-Tert-Pentylcyclohexanone |
| IUPAC Name: |
4-(2-methylbutan-2-yl)cyclohexan-1-one |
| Molecular Formula: |
C13H24O3 |
| SMILES: |
CCC(C)(C)C1CCC(=O)CC1 |
| Inchi: |
1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3 |
| Inchi Key: |
DCSKAMGZSIRJAQ-UHFFFAOYSA-N |
| Cas No: |
16587-71-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
228.33 |
| Mass (g/mol) |
168.151 |
| Molar Refractivity |
64.94 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
46.53 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
124.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.065 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
3.182 |
| iLOGP |
3.08 |
| XLOGP3 |
3.75 |
| WLOGP |
2.37 |
| MLOGP |
2.15 |
| ESOL Log S |
-3.35 |
| ESOL Solubility (mg/ml) |
0.101 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.42 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-1.62 |
| Silicos-IT Solubility (mg/ml) |
5.44 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.03 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.356 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.003 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| 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 |
