Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester
| Common Name: |
Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester |
| IUPAC Name: |
methyl 2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate |
| Molecular Formula: |
C13H20O3 |
| 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+/t10-,11-/m1/s1 |
| Inchi Key: |
GEWDNTWNSAZUDX-XKFHPXPTSA-N |
| Cas No: |
1211-29-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
224.30 |
| Mass (g/mol) |
224.141 |
| Molar Refractivity |
63.50 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
43.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
110.00 @ 0.20 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.69 |
| LogP |
2.501 |
| iLOGP |
2.84 |
| XLOGP3 |
1.92 |
| WLOGP |
2.50 |
| MLOGP |
1.95 |
| ESOL Log S |
-2.04 |
| ESOL Solubility (mg/ml) |
2.03 |
| ESOL Solubility (mol/l) |
0.009 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.45 |
| Ali Solubility (mg/ml) |
0.79 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.47 |
| Silicos-IT Solubility (mg/ml) |
0.76 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.31 |
| 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 |
