p-Menth-1-en-8-yl benzoate
| Common Name: |
p-Menth-1-en-8-yl benzoate |
| IUPAC Name: |
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl benzoate |
| Molecular Formula: |
C16H27NO2S |
| SMILES: |
CC1=CCC(CC1)C(C)(C)OC(=O)C2=CC=CC=C2 |
| Inchi: |
1S/C17H22O2/c1-13-9-11-15(12-10-13)17(2,3)19-16(18)14-7-5-4-6-8-14/h4-9,15H,10-12H2,1-3H3 |
| Inchi Key: |
SNCWRHHQNIWULG-UHFFFAOYSA-N |
| Cas No: |
71648-34-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
297.46 |
| Mass (g/mol) |
258.162 |
| Molar Refractivity |
86.21 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
12 |
| Rings |
2 |
| TPSA |
67.43 |
| Hetero Atoms |
2 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
320.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
4.368 |
| iLOGP |
3.40 |
| XLOGP3 |
5.50 |
| WLOGP |
4.68 |
| MLOGP |
2.67 |
| ESOL Log S |
-4.54 |
| ESOL Solubility (mg/ml) |
0.009 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.67 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.80 |
| Silicos-IT Solubility (mg/ml) |
0 |
| 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) |
-4.21 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.918 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.423 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
