1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone
| Common Name: |
1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone |
| IUPAC Name: |
1-(2,3,4,5-tetrahydropyridin-6-yl)ethanone |
| Molecular Formula: |
C6H8N2O |
| SMILES: |
CC(=O)C1=NCCCC1 |
| Inchi: |
1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3 |
| Inchi Key: |
GNZWXNKZMHJXNU-UHFFFAOYSA-N |
| Cas No: |
27300-27-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
124.14 |
| Mass (g/mol) |
125.084 |
| Molar Refractivity |
33.49 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
35.01 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
200.00 to 203.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.258 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
1.2 |
| iLOGP |
1.76 |
| XLOGP3 |
1.29 |
| WLOGP |
0.79 |
| MLOGP |
-0.34 |
| ESOL Log S |
-1.85 |
| ESOL Solubility (mg/ml) |
1.75 |
| ESOL Solubility (mol/l) |
0.014 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.63 |
| Ali Solubility (mg/ml) |
2.94 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.12 |
| Silicos-IT Solubility (mg/ml) |
0.94 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.14 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.487 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.762 |
| 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 |
1 |
