9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)-
| Common Name: |
9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)- |
| IUPAC Name: |
methyl octadeca-9,12,15-trienoate |
| Molecular Formula: |
C19H32O2 |
| SMILES: |
CCC=CCC=CCC=CCCCCCCCC(=O)OC |
| Inchi: |
1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3 |
| Inchi Key: |
DVWSXZIHSUZZKJ-UHFFFAOYSA-N |
| Cas No: |
7361-80-0 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
292.46 |
| Mass (g/mol) |
292.24 |
| Molar Refractivity |
93.31 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
14 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
364.00 to 365.00 ° |
| Vapor Pressure (mmHg@25.00 °C) |
0.000016 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.63 |
| LogP |
5.749 |
| iLOGP |
4.94 |
| XLOGP3 |
6.29 |
| WLOGP |
5.75 |
| MLOGP |
4.61 |
| ESOL Log S |
-4.69 |
| ESOL Solubility (mg/ml) |
0.006 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.63 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-4.65 |
| 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) |
-3.62 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.02 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.768 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
