3-Methyl-5-propyl-2-cyclohexen-1-one
| Common Name: |
3-Methyl-5-propyl-2-cyclohexen-1-one |
| IUPAC Name: |
3-methyl-5-propylcyclohex-2-en-1-one |
| Molecular Formula: |
C9H12O3 |
| SMILES: |
CCCC1CC(=CC(=O)C1)C |
| Inchi: |
1S/C10H16O/c1-3-4-9-5-8(2)6-10(11)7-9/h6,9H,3-5,7H2,1-2H3 |
| Inchi Key: |
URQMEZRQHLCJKR-UHFFFAOYSA-N |
| Cas No: |
3720-16-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
168.19 |
| Mass (g/mol) |
152.12 |
| Molar Refractivity |
42.41 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
46.67 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
242.00 to 244.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.063 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.78 |
| LogP |
2.712 |
| iLOGP |
1.57 |
| XLOGP3 |
0.37 |
| WLOGP |
0.71 |
| MLOGP |
0.08 |
| ESOL Log S |
-1.12 |
| ESOL Solubility (mg/ml) |
12.9 |
| ESOL Solubility (mol/l) |
0.077 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.92 |
| Ali Solubility (mg/ml) |
20.4 |
| Ali Solubility (mol/l) |
0.12 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.96 |
| Silicos-IT Solubility (mg/ml) |
1.84 |
| 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) |
-7.06 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.609 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.851 |
| 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 |
