Pyridine, 2-ethyl-4-(1-methylethenyl)
| Common Name: |
Pyridine, 2-ethyl-4-(1-methylethenyl) |
| IUPAC Name: |
2-ethyl-4-prop-1-en-2-ylpyridine |
| Molecular Formula: |
C10H13N |
| SMILES: |
CCC1=NC=CC(=C1)C(=C)C |
| Inchi: |
1S/C10H13N/c1-4-10-7-9(8(2)3)5-6-11-10/h5-7H,2,4H2,1,3H3 |
| Inchi Key: |
YWBBITMUIVBYJO-UHFFFAOYSA-N |
| Cas No: |
142896-08-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
147.22 |
| Mass (g/mol) |
147.105 |
| Molar Refractivity |
48.91 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
12.89 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
212.86 |
| Vapor Pressure (mmHg@25.00 °C) |
0.247 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
2.677 |
| iLOGP |
2.31 |
| XLOGP3 |
3.08 |
| WLOGP |
2.68 |
| MLOGP |
2.01 |
| ESOL Log S |
-2.96 |
| ESOL Solubility (mg/ml) |
0.16 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.02 |
| Ali Solubility (mg/ml) |
0.14 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.63 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| 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) |
-5.01 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.675 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.769 |
| 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 |
0 |
