Benzoic acid, 2-[[2-methyl-3-[4-(1-methylethyl)phenyl]propylidene]amino]-, methyl ester
| Common Name: |
Benzoic acid, 2-[[2-methyl-3-[4-(1-methylethyl)phenyl]propylidene]amino]-, methyl ester |
| IUPAC Name: |
methyl 2-[[2-methyl-3-(4-propan-2-ylphenyl)propylidene]amino]benzoate |
| Molecular Formula: |
C21H25NO2 |
| SMILES: |
CC(C)C1=CC=C(C=C1)CC(C)C=NC2=CC=CC=C2C(=O)OC |
| Inchi: |
1S/C21H25NO2/c1-15(2)18-11-9-17(10-12-18)13-16(3)14-22-20-8-6-5-7-19(20)21(23)24-4/h5-12,14-16H,13H2,1-4H3 |
| Inchi Key: |
GPMKWOCILXNQON-UHFFFAOYSA-N |
| Cas No: |
91-50-9 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
323.43 |
| Mass (g/mol) |
323.189 |
| Molar Refractivity |
100.42 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
2 |
| TPSA |
38.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
24 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
460.00 to 461.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
5.178 |
| iLOGP |
3.33 |
| XLOGP3 |
5.00 |
| WLOGP |
5.18 |
| MLOGP |
4.39 |
| ESOL Log S |
-4.90 |
| ESOL Solubility (mg/ml) |
0.004 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.55 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-6.72 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly 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 |
0.952 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.697 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
