2-(3-Phenylpropyl)Pyridine
| Common Name: |
2-(3-Phenylpropyl)Pyridine |
| IUPAC Name: |
2-(3-phenylpropyl)pyridine |
| Molecular Formula: |
C17H16O4 |
| SMILES: |
C1=CC=C(C=C1)CCCC2=CC=CC=N2 |
| Inchi: |
1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2 |
| Inchi Key: |
JJJPNTQYUJPWGQ-UHFFFAOYSA-N |
| Cas No: |
2110-18-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
284.31 |
| Mass (g/mol) |
197.12 |
| Molar Refractivity |
78.14 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
7 |
| Rings |
2 |
| TPSA |
52.60 |
| Hetero Atoms |
1 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
142.00 to 143.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000514 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.18 |
| LogP |
3.257 |
| iLOGP |
3.27 |
| XLOGP3 |
3.76 |
| WLOGP |
3.09 |
| MLOGP |
3.43 |
| ESOL Log S |
-3.93 |
| ESOL Solubility (mg/ml) |
0.033 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.56 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.13 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.36 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.402 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.129 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| 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 |
