2-((3-(1,3-Benzodioxol-5-yl)-2-methylpropylidene)amino)benzoic acid methyl ester
| Common Name: |
2-((3-(1,3-Benzodioxol-5-yl)-2-methylpropylidene)amino)benzoic acid methyl ester |
| IUPAC Name: |
methyl 2-[[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]benzoate |
| Molecular Formula: |
C9H17NS |
| SMILES: |
CC(CC1=CC2=C(C=C1)OCO2)C=NC3=CC=CC=C3C(=O)OC |
| Inchi: |
1S/C19H19NO4/c1-13(9-14-7-8-17-18(10-14)24-12-23-17)11-20-16-6-4-3-5-15(16)19(21)22-2/h3-8,10-11,13H,9,12H2,1-2H3 |
| Inchi Key: |
FMKWHJXRMHLTPO-UHFFFAOYSA-N |
| Cas No: |
111753-60-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
171.30 |
| Mass (g/mol) |
325.131 |
| Molar Refractivity |
57.86 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
3 |
| TPSA |
37.66 |
| Hetero Atoms |
5 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
491.00 to 492.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.89 |
| LogP |
3.783 |
| iLOGP |
2.65 |
| XLOGP3 |
2.62 |
| WLOGP |
2.57 |
| MLOGP |
2.00 |
| ESOL Log S |
-2.42 |
| ESOL Solubility (mg/ml) |
0.65 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.06 |
| Ali Solubility (mg/ml) |
0.15 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.39 |
| Silicos-IT Solubility (mg/ml) |
0.7 |
| 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) |
-5.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.94 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.661 |
| 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 |
