Ethyl 2-[[[2,4(or3,5)-dimethyl-3-cyclohexen-1-yl]methyl]amino]benzoate
| Common Name: |
Ethyl 2-[[[2,4(or3,5)-dimethyl-3-cyclohexen-1-yl]methyl]amino]benzoate |
| IUPAC Name: |
ethyl 2-[(2,4-dimethylcyclohex-3-en-1-yl)methylamino]benzoate |
| Molecular Formula: |
C18H25NO2 |
| SMILES: |
CCOC(=O)C1=CC=CC=C1NCC2CCC(=CC2C)C |
| Inchi: |
1S/C18H25NO2/c1-4-21-18(20)16-7-5-6-8-17(16)19-12-15-10-9-13(2)11-14(15)3/h5-8,11,14-15,19H,4,9-10,12H2,1-3H3 |
| Inchi Key: |
LMNKTHVCBXOUSI-UHFFFAOYSA-N |
| Cas No: |
68228-09-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
287.40 |
| Mass (g/mol) |
287.189 |
| Molar Refractivity |
87.70 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
2 |
| TPSA |
38.33 |
| Hetero Atoms |
3 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
397.00 to 399.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
4.268 |
| iLOGP |
3.03 |
| XLOGP3 |
4.69 |
| WLOGP |
4.08 |
| MLOGP |
3.56 |
| ESOL Log S |
-4.39 |
| ESOL Solubility (mg/ml) |
0.012 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.22 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.06 |
| 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) |
-4.72 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.942 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.216 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
