2-Pentylcyclohex-2-en-1-one
| Common Name: |
2-Pentylcyclohex-2-en-1-one |
| IUPAC Name: |
2-pentylcyclohex-2-en-1-one |
| Molecular Formula: |
C9H16O4 |
| SMILES: |
CCCCCC1=CCCCC1=O |
| Inchi: |
1S/C11H18O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h8H,2-7,9H2,1H3 |
| Inchi Key: |
UDFUFXGJDJZSJD-UHFFFAOYSA-N |
| Cas No: |
25435-63-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
188.22 |
| Mass (g/mol) |
166.136 |
| Molar Refractivity |
47.95 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
52.60 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
257.00 to 258.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.014 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.78 |
| LogP |
3.246 |
| iLOGP |
2.28 |
| XLOGP3 |
1.26 |
| WLOGP |
1.28 |
| MLOGP |
1.25 |
| ESOL Log S |
-1.34 |
| ESOL Solubility (mg/ml) |
8.63 |
| ESOL Solubility (mol/l) |
0.046 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.96 |
| Ali Solubility (mg/ml) |
2.05 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.69 |
| Silicos-IT Solubility (mg/ml) |
3.89 |
| 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) |
-6.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.663 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.951 |
| 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 |
