Benzoic acid, 2-((2-(phenylmethylene)octylidene)amino)-, methyl ester
| Common Name: |
Benzoic acid, 2-((2-(phenylmethylene)octylidene)amino)-, methyl ester |
| IUPAC Name: |
methyl 2-[[(2E)-2-benzylideneoctylidene]amino]benzoate |
| Molecular Formula: |
C23H27NO2 |
| SMILES: |
CCCCCCC(=CC1=CC=CC=C1)C=NC2=CC=CC=C2C(=O)OC |
| Inchi: |
1S/C23H27NO2/c1-3-4-5-7-14-20(17-19-12-8-6-9-13-19)18-24-22-16-11-10-15-21(22)23(25)26-2/h6,8-13,15-18H,3-5,7,14H2,1-2H3/b20-17+,24-18? |
| Inchi Key: |
XTFDJRLNMKZPCR-FSCFHPQOSA-N |
| Cas No: |
67924-13-4 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
349.47 |
| Mass (g/mol) |
349.204 |
| Molar Refractivity |
110.19 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
10 |
| Rings |
2 |
| TPSA |
38.66 |
| Hetero Atoms |
5 |
| Heavy Atoms |
26 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
497.00 to 498.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
6.124 |
| iLOGP |
4.31 |
| XLOGP3 |
6.47 |
| WLOGP |
6.12 |
| MLOGP |
4.75 |
| ESOL Log S |
-5.76 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-7.08 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-7.55 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.84 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.899 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.711 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| 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 |
