Methyl 2-[(3,7-dimethyl-2,6-octadienylidene)amino]benzoate
| Common Name: |
Methyl 2-[(3,7-dimethyl-2,6-octadienylidene)amino]benzoate |
| IUPAC Name: |
methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]benzoate |
| Molecular Formula: |
C18H23NO2 |
| SMILES: |
CC(=CCCC(=CC=NC1=CC=CC=C1C(=O)OC)C)C |
| Inchi: |
1S/C18H23NO2/c1-14(2)8-7-9-15(3)12-13-19-17-11-6-5-10-16(17)18(20)21-4/h5-6,8,10-13H,7,9H2,1-4H3/b15-12+,19-13? |
| Inchi Key: |
JWXAUDGXBFALGZ-ICPRKQRHSA-N |
| Cas No: |
67801-47-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
285.38 |
| Mass (g/mol) |
285.173 |
| Molar Refractivity |
89.25 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
38.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
413.00 to 414.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
4.868 |
| iLOGP |
3.52 |
| XLOGP3 |
4.72 |
| WLOGP |
4.87 |
| MLOGP |
3.79 |
| ESOL Log S |
-4.33 |
| ESOL Solubility (mg/ml) |
0.013 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.26 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.71 |
| 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) |
-4.69 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.737 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.823 |
| 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 |
1 |
| 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 |
