alpha-Terpinyl anthranilate
| Common Name: |
alpha-Terpinyl anthranilate |
| IUPAC Name: |
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-aminobenzoate |
| Molecular Formula: |
C17H23NO2 |
| SMILES: |
CC1=CCC(CC1)C(C)(C)OC(=O)C2=CC=CC=C2N |
| Inchi: |
1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)20-16(19)14-6-4-5-7-15(14)18/h4-8,13H,9-11,18H2,1-3H3 |
| Inchi Key: |
UHUIKPAIJHOKNF-UHFFFAOYSA-N |
| Cas No: |
14481-52-8 |
| Acid |
| Alkene |
| Amines |
| Esters |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
273.37 |
| Mass (g/mol) |
273.173 |
| Molar Refractivity |
82.84 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
52.32 |
| Hetero Atoms |
3 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
365.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.47 |
| LogP |
3.951 |
| iLOGP |
3.10 |
| XLOGP3 |
5.49 |
| WLOGP |
3.96 |
| MLOGP |
3.32 |
| ESOL Log S |
-4.95 |
| ESOL Solubility (mg/ml) |
0.003 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.35 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-4.12 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| 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) |
-4.07 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.851 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.598 |
| 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 |
