Methyl 5-methylsalicylate
| Common Name: |
Methyl 5-methylsalicylate |
| IUPAC Name: |
methyl 2-hydroxy-5-methylbenzoate |
| Molecular Formula: |
C9H10O3 |
| SMILES: |
CC1=CC(=C(C=C1)O)C(=O)OC |
| Inchi: |
1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,10H,1-2H3 |
| Inchi Key: |
JQYUQKRFSSSGJM-UHFFFAOYSA-N |
| Cas No: |
22717-57-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
166.17 |
| Mass (g/mol) |
166.063 |
| Molar Refractivity |
44.71 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
46.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
-1 |
| Boiling Point (°C@760.00mm Hg) |
244.50 |
| Vapor Pressure (mmHg@25.00 °C) |
0.022 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.22 |
| LogP |
1.487 |
| iLOGP |
2.17 |
| XLOGP3 |
3.11 |
| WLOGP |
1.49 |
| MLOGP |
1.64 |
| ESOL Log S |
-3.07 |
| ESOL Solubility (mg/ml) |
0.142 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.76 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.28 |
| Silicos-IT Solubility (mg/ml) |
0.88 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.11 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.859 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.453 |
| 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 |
