Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester
| Common Name: |
Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester |
| IUPAC Name: |
[(Z)-hept-4-en-2-yl] 2-hydroxybenzoate |
| Molecular Formula: |
C14H18O3 |
| SMILES: |
CCC=CCC(C)OC(=O)C1=CC=CC=C1O |
| Inchi: |
1S/C14H18O3/c1-3-4-5-8-11(2)17-14(16)12-9-6-7-10-13(12)15/h4-7,9-11,15H,3,8H2,1-2H3/b5-4- |
| Inchi Key: |
AWFJMMINHWORIB-PLNGDYQASA-N |
| Cas No: |
873888-84-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
234.29 |
| Mass (g/mol) |
234.126 |
| Molar Refractivity |
68.11 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
46.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
324.94 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.36 |
| LogP |
3.294 |
| iLOGP |
3.28 |
| XLOGP3 |
4.75 |
| WLOGP |
3.29 |
| MLOGP |
2.96 |
| ESOL Log S |
-4.15 |
| ESOL Solubility (mg/ml) |
0.017 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.46 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.24 |
| 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) |
-4.36 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.1 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.201 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| 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 |
