2,6,10-Trimethylundeca-5,9-dienal
| Common Name: |
2,6,10-Trimethylundeca-5,9-dienal |
| IUPAC Name: |
2,6,10-trimethylundeca-5,9-dienal |
| Molecular Formula: |
C14H24O |
| SMILES: |
CC(CCC=C(C)CCC=C(C)C)C=O |
| Inchi: |
1S/C14H24O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h7,9,11,14H,5-6,8,10H2,1-4H3 |
| Inchi Key: |
ZXGMEZJVBHJYEQ-UHFFFAOYSA-N |
| Cas No: |
54082-68-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
208.34 |
| Mass (g/mol) |
208.183 |
| Molar Refractivity |
68.66 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
10 |
| Boiling Point (°C@760.00mm Hg) |
292.00 to 293.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.64 |
| LogP |
4.294 |
| iLOGP |
3.34 |
| XLOGP3 |
4.41 |
| WLOGP |
4.29 |
| MLOGP |
3.60 |
| ESOL Log S |
-3.45 |
| ESOL Solubility (mg/ml) |
0.074 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.49 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.23 |
| Silicos-IT Solubility (mg/ml) |
0.12 |
| 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) |
-4.44 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.499 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.067 |
| 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 |
