Benzoic acid, 2-(((2,4-dimethyl-3-cyclohexen-1-yl)methylene)amino)-, methyl ester
| Common Name: |
Benzoic acid, 2-(((2,4-dimethyl-3-cyclohexen-1-yl)methylene)amino)-, methyl ester |
| IUPAC Name: |
methyl 2-[(2,4-dimethylcyclohex-3-en-1-yl)methylideneamino]benzoate |
| Molecular Formula: |
C17H21NO2 |
| SMILES: |
CC1C=C(CCC1C=NC2=CC=CC=C2C(=O)OC)C |
| Inchi: |
1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13-14H,8-9H2,1-3H3 |
| Inchi Key: |
GZMGSIZLVIFVKF-UHFFFAOYSA-N |
| Cas No: |
68845-02-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
271.35 |
| Mass (g/mol) |
271.157 |
| Molar Refractivity |
82.80 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
38.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
68.00 @ 4.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.41 |
| LogP |
4.168 |
| iLOGP |
3.35 |
| XLOGP3 |
3.14 |
| WLOGP |
4.17 |
| MLOGP |
3.24 |
| ESOL Log S |
-3.46 |
| ESOL Solubility (mg/ml) |
0.094 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.62 |
| Ali Solubility (mg/ml) |
0.06 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.30 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-5.73 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.844 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.356 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| 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 |
