2-Nonynoic Acid cis-3-Hexen-1-yl Ester
| Common Name: |
2-Nonynoic Acid cis-3-Hexen-1-yl Ester |
| IUPAC Name: |
[(Z)-hex-3-enyl] non-2-ynoate |
| Molecular Formula: |
C15H24O2 |
| SMILES: |
CCCCCCC#CC(=O)OCCC=CCC |
| Inchi: |
1S/C15H24O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h6,8H,3-5,7,9-10,12,14H2,1-2H3/b8-6- |
| Inchi Key: |
PDPNRGJWKDIKKR-VURMDHGXSA-N |
| Cas No: |
68480-29-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
236.35 |
| Mass (g/mol) |
236.178 |
| Molar Refractivity |
73.19 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
9 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
332.00 to 333.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000141 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
3.86 |
| iLOGP |
3.89 |
| XLOGP3 |
5.48 |
| WLOGP |
3.94 |
| MLOGP |
3.74 |
| ESOL Log S |
-4.16 |
| ESOL Solubility (mg/ml) |
0.016 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.79 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.76 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-3.85 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.057 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.923 |
| 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 |
