Methyl 2-(((4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl)methylene)amino)benzoate
| Common Name: |
Methyl 2-(((4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl)methylene)amino)benzoate |
| IUPAC Name: |
methyl 2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]benzoate |
| Molecular Formula: |
C10H15NO2S |
| SMILES: |
CC(=CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)C |
| Inchi: |
1S/C21H27NO2/c1-16(2)7-6-8-17-11-13-18(14-12-17)15-22-20-10-5-4-9-19(20)21(23)24-3/h4-5,7,9-11,15,18H,6,8,12-14H2,1-3H3 |
| Inchi Key: |
CORQKFQGCLVVJA-UHFFFAOYSA-N |
| Cas No: |
93894-30-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
213.30 |
| Mass (g/mol) |
325.204 |
| Molar Refractivity |
57.37 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
67.43 |
| Hetero Atoms |
3 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
461.00 to 462.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
5.648 |
| iLOGP |
2.56 |
| XLOGP3 |
2.58 |
| WLOGP |
2.19 |
| MLOGP |
1.06 |
| ESOL Log S |
-2.72 |
| ESOL Solubility (mg/ml) |
0.404 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.64 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.01 |
| Silicos-IT Solubility (mg/ml) |
0.21 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.77 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.774 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.971 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
