(2E,6Z)-N-Cyclopropylnona-2,6-dienamide
| Common Name: |
(2E,6Z)-N-Cyclopropylnona-2,6-dienamide |
| IUPAC Name: |
(2E,6Z)-N-cyclopropylnona-2,6-dienamide |
| Molecular Formula: |
C5H12NO6P |
| SMILES: |
CCC=CCCC=CC(=O)NC1CC1 |
| Inchi: |
1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+ |
| Inchi Key: |
BTSTZWOTLKSKHV-ODYTWBPASA-N |
| Cas No: |
608514-55-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
213.13 |
| Mass (g/mol) |
193.147 |
| Molar Refractivity |
42.38 |
| Net Charge |
|
| HBD |
4 |
| HBA |
6 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
125.90 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
33.00 to 37.00 |
| Boiling Point (°C@760.00mm Hg) |
363.00 to 364.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
2.568 |
| iLOGP |
0.46 |
| XLOGP3 |
-2.49 |
| WLOGP |
-1.41 |
| MLOGP |
-2.17 |
| ESOL Log S |
0.80 |
| ESOL Solubility (mg/ml) |
1360 |
| ESOL Solubility (mol/l) |
6.36 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.39 |
| Ali Solubility (mg/ml) |
522 |
| Ali Solubility (mol/l) |
2.45 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
0.83 |
| Silicos-IT Solubility (mg/ml) |
1450 |
| Silicos-IT Solubility (mol/l) |
6.81 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-9.37 |
| Bioavailability Score |
0.56 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.796 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.108 |
| 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 |
