1,2-Cyclopentanedione, 3-ethyl-
| Common Name: |
1,2-Cyclopentanedione, 3-ethyl- |
| IUPAC Name: |
3-ethylcyclopentane-1,2-dione |
| Molecular Formula: |
C7H10O2 |
| SMILES: |
CCC1CCC(=O)C1=O |
| Inchi: |
nChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3 |
| Inchi Key: |
RRVYBPVLSILURP-UHFFFAOYSA-N |
| Cas No: |
13494-08-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
126.15 |
| Mass (g/mol) |
126.068 |
| Molar Refractivity |
34.05 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
34.14 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
197.00 to 198.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.366 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
0.945 |
| iLOGP |
1.12 |
| XLOGP3 |
0.52 |
| WLOGP |
0.94 |
| MLOGP |
0.31 |
| ESOL Log S |
-0.88 |
| ESOL Solubility (mg/ml) |
16.5 |
| ESOL Solubility (mol/l) |
0.131 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.81 |
| Ali Solubility (mg/ml) |
19.6 |
| Ali Solubility (mol/l) |
0.16 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.56 |
| Silicos-IT Solubility (mg/ml) |
3.43 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.70 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.525 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.58 |
| 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 |
