Cyclohexyl 2-hydroxybenzoate
| Common Name: |
Cyclohexyl 2-hydroxybenzoate |
| IUPAC Name: |
cyclohexyl 2-hydroxybenzoate |
| Molecular Formula: |
C13H16O3 |
| SMILES: |
C1CCC(CC1)OC(=O)C2=CC=CC=C2O |
| Inchi: |
1S/C13H16O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2 |
| Inchi Key: |
NUQDJSMHGCTKNL-UHFFFAOYSA-N |
| Cas No: |
25485-88-5 |
| 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 |
61.67 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
46.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
115.00 @ 0.04 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.00017 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.46 |
| LogP |
2.882 |
| iLOGP |
2.86 |
| XLOGP3 |
4.36 |
| WLOGP |
2.88 |
| MLOGP |
2.39 |
| ESOL Log S |
-4.03 |
| ESOL Solubility (mg/ml) |
0.021 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.05 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.96 |
| Silicos-IT Solubility (mg/ml) |
0.24 |
| 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) |
-4.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.982 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.455 |
| 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 |
