1-[4-(Morpholin-4-yl)phenyl]propan-1-one
| Common Name: |
1-[4-(Morpholin-4-yl)phenyl]propan-1-one |
| IUPAC Name: |
1-(4-morpholin-4-ylphenyl)propan-1-one |
| Molecular Formula: |
C14H22O3 |
| SMILES: |
CCC(=O)C1=CC=C(C=C1)N2CCOCC2 |
| Inchi: |
1S/C13H17NO2/c1-2-13(15)11-3-5-12(6-4-11)14-7-9-16-10-8-14/h3-6H,2,7-10H2,1H3 |
| Inchi Key: |
ZEFQETIGOMAQDT-UHFFFAOYSA-N |
| Cas No: |
8024-27-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
238.32 |
| Mass (g/mol) |
219.126 |
| Molar Refractivity |
69.95 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
8 |
| Rings |
2 |
| TPSA |
43.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
51.00 to 52.00 |
| Boiling Point (°C@760.00mm Hg) |
289.00 to 290.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00024 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.57 |
| LogP |
2.116 |
| iLOGP |
3.30 |
| XLOGP3 |
3.89 |
| WLOGP |
3.20 |
| MLOGP |
2.51 |
| ESOL Log S |
-3.24 |
| ESOL Solubility (mg/ml) |
0.137 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.50 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.87 |
| Silicos-IT Solubility (mg/ml) |
0.32 |
| 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) |
-4.99 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.761 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.436 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
