Pyridine, 4-(4,8-dimethyl-3,7-nonadienyl)-
| Common Name: |
Pyridine, 4-(4,8-dimethyl-3,7-nonadienyl)- |
| IUPAC Name: |
4-[(3E)-4,8-dimethylnona-3,7-dienyl]pyridine |
| Molecular Formula: |
C16H23N |
| SMILES: |
CC(=CCCC(=CCCC1=CC=NC=C1)C)C |
| Inchi: |
1S/C16H23N/c1-14(2)6-4-7-15(3)8-5-9-16-10-12-17-13-11-16/h6,8,10-13H,4-5,7,9H2,1-3H3/b15-8+ |
| Inchi Key: |
OVJCOXQJBRJIRJ-OVCLIPMQSA-N |
| Cas No: |
38462-23-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
229.36 |
| Mass (g/mol) |
229.183 |
| Molar Refractivity |
76.33 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
12.89 |
| Hetero Atoms |
1 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
335.00 to 336.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000107 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.44 |
| LogP |
4.707 |
| iLOGP |
3.48 |
| XLOGP3 |
4.93 |
| WLOGP |
4.71 |
| MLOGP |
3.54 |
| ESOL Log S |
-4.23 |
| ESOL Solubility (mg/ml) |
0.013 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.94 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.99 |
| 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) |
-4.20 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.388 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.503 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
