Cyclopentenyl propionate musk
| Common Name: |
Cyclopentenyl propionate musk |
| IUPAC Name: |
[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] propanoate |
| Molecular Formula: |
C17H28O2 |
| SMILES: |
CCC(=O)OCC(C)(C)CC1=C(CCC1C(=C)C)C |
| Inchi: |
1S/C17H28O2/c1-7-16(18)19-11-17(5,6)10-15-13(4)8-9-14(15)12(2)3/h14H,2,7-11H2,1,3-6H3 |
| Inchi Key: |
RWSDULKUTPNPMB-UHFFFAOYSA-N |
| Cas No: |
281-705-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
264.40 |
| Mass (g/mol) |
264.209 |
| Molar Refractivity |
81.80 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
336.00 to 337.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00011 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
4.659 |
| iLOGP |
3.78 |
| XLOGP3 |
4.42 |
| WLOGP |
4.66 |
| MLOGP |
3.84 |
| ESOL Log S |
-3.80 |
| ESOL Solubility (mg/ml) |
0.042 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.69 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.34 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.77 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.961 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.383 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
