Methyl {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate
| Common Name: |
Methyl {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate |
| IUPAC Name: |
methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate |
| Molecular Formula: |
C6H10O |
| SMILES: |
CCC=CCC1C(CCC1=O)CC(=O)OC |
| Inchi: |
1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4- |
| Inchi Key: |
GEWDNTWNSAZUDX-PLNGDYQASA-N |
| Cas No: |
20073-13-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
98.14 |
| Mass (g/mol) |
224.141 |
| Molar Refractivity |
30.68 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
3 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
299.00 to 302.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
2.501 |
| iLOGP |
1.71 |
| XLOGP3 |
1.35 |
| WLOGP |
1.54 |
| MLOGP |
1.28 |
| ESOL Log S |
-1.17 |
| ESOL Solubility (mg/ml) |
6.68 |
| ESOL Solubility (mol/l) |
0.068 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.31 |
| Ali Solubility (mg/ml) |
4.8 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.01 |
| Silicos-IT Solubility (mg/ml) |
9.48 |
| Silicos-IT Solubility (mol/l) |
0.1 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.94 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.996 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.317 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
