trans-2-Hexenyl salicylate
| Common Name: |
trans-2-Hexenyl salicylate |
| IUPAC Name: |
[(E)-hex-2-enyl] 2-hydroxybenzoate |
| Molecular Formula: |
C13H16O3 |
| SMILES: |
CCCC=CCOC(=O)C1=CC=CC=C1O |
| Inchi: |
1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h4-9,14H,2-3,10H2,1H3/b7-4+ |
| Inchi Key: |
DLWPCXLFHSLSMZ-QPJJXVBHSA-N |
| Cas No: |
68133-77-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.26 |
| Mass (g/mol) |
220.11 |
| Molar Refractivity |
63.31 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
46.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
115.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000152 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.31 |
| LogP |
2.905 |
| iLOGP |
2.76 |
| XLOGP3 |
3.53 |
| WLOGP |
2.91 |
| MLOGP |
2.70 |
| ESOL Log S |
-3.31 |
| ESOL Solubility (mg/ml) |
0.108 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.19 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.21 |
| Silicos-IT Solubility (mg/ml) |
0.14 |
| 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) |
-5.14 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.091 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.047 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| 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 |
