Benzoic acid, 2-((3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropylidene)amino)-, methyl ester
| Common Name: |
Benzoic acid, 2-((3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropylidene)amino)-, methyl ester |
| IUPAC Name: |
methyl 2-[[3-(4-tert-butylphenyl)-2-methylpropylidene]amino]benzoate |
| Molecular Formula: |
C22H27NO2 |
| SMILES: |
CC(CC1=CC=C(C=C1)C(C)(C)C)C=NC2=CC=CC=C2C(=O)OC |
| Inchi: |
1S/C22H27NO2/c1-16(14-17-10-12-18(13-11-17)22(2,3)4)15-23-20-9-7-6-8-19(20)21(24)25-5/h6-13,15-16H,14H2,1-5H3 |
| Inchi Key: |
RBAUBIIMPLZNGC-UHFFFAOYSA-N |
| Cas No: |
91-51-0 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
337.46 |
| Mass (g/mol) |
337.204 |
| Molar Refractivity |
105.11 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
2 |
| TPSA |
38.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
25 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
471.82 |
| Vapor Pressure (mmHg@25.00 °C) |
0.0013 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.36 |
| LogP |
5.352 |
| iLOGP |
3.41 |
| XLOGP3 |
5.55 |
| WLOGP |
5.35 |
| MLOGP |
4.61 |
| ESOL Log S |
-5.32 |
| ESOL Solubility (mg/ml) |
0.002 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.12 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-7.10 |
| 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 |
1 |
| Log Kp (cm/s) |
-4.42 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.028 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.293 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
