2-Cyclopentylcyclopentyl crotonate
| Common Name: |
2-Cyclopentylcyclopentyl crotonate |
| IUPAC Name: |
(2-cyclopentylcyclopentyl) (E)-but-2-enoate |
| Molecular Formula: |
C14H22O2 |
| SMILES: |
CC=CC(=O)OC1CCCC1C2CCCC2 |
| Inchi: |
1S/C14H22O2/c1-2-6-14(15)16-13-10-5-9-12(13)11-7-3-4-8-11/h2,6,11-13H,3-5,7-10H2,1H3/b6-2+ |
| Inchi Key: |
IBCFURUUOKXNFW-QHHAFSJGSA-N |
| Cas No: |
68039-73-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.32 |
| Mass (g/mol) |
222.162 |
| Molar Refractivity |
65.99 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
298.00 to 299.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.79 |
| LogP |
3.465 |
| iLOGP |
3.31 |
| XLOGP3 |
4.30 |
| WLOGP |
3.46 |
| MLOGP |
3.19 |
| ESOL Log S |
-3.66 |
| ESOL Solubility (mg/ml) |
0.048 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.57 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.14 |
| Silicos-IT Solubility (mg/ml) |
1.62 |
| 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) |
-4.60 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.711 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.008 |
| 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 |
