cis-3-Hexenyl anthranilate
| Common Name: |
cis-3-Hexenyl anthranilate |
| IUPAC Name: |
[(Z)-hex-3-enyl] 2-aminobenzoate |
| Molecular Formula: |
C13H17NO2 |
| SMILES: |
CCC=CCCOC(=O)C1=CC=CC=C1N |
| Inchi: |
1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3- |
| Inchi Key: |
VZWCCPAVZNSCEO-ARJAWSKDSA-N |
| Cas No: |
65405-76-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
219.28 |
| Mass (g/mol) |
219.126 |
| Molar Refractivity |
65.69 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
52.32 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
160.00 @ 5.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000089 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.31 |
| LogP |
2.782 |
| iLOGP |
2.77 |
| XLOGP3 |
3.97 |
| WLOGP |
2.79 |
| MLOGP |
2.70 |
| ESOL Log S |
-3.58 |
| ESOL Solubility (mg/ml) |
0.057 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.77 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.43 |
| Silicos-IT Solubility (mg/ml) |
0.08 |
| 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) |
-4.82 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.995 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.679 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
