(2Z,6E)-2,6-Dimethyl-10-methylidenedodeca-2,6,11-trienal
| Common Name: |
(2Z,6E)-2,6-Dimethyl-10-methylidenedodeca-2,6,11-trienal |
| IUPAC Name: |
(2Z,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal |
| Molecular Formula: |
C20H36O14 |
| SMILES: |
CC(=CCCC(=C)C=C)CCC=C(C)C=O |
| Inchi: |
1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11- |
| Inchi Key: |
NOPLRNXKHZRXHT-PVMFERMNSA-N |
| Cas No: |
8028-48-6 |
| Name |
Value |
| Lipinski Violations |
3 |
| Ghose Violations |
2 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
4 |
| Name |
Value |
| Molecular Weight (g/mol) |
500.49 |
| Mass (g/mol) |
218.167 |
| Molar Refractivity |
107.64 |
| Net Charge |
|
| HBD |
7 |
| HBA |
14 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
206.22 |
| Hetero Atoms |
1 |
| Heavy Atoms |
34 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.381 |
| iLOGP |
1.49 |
| XLOGP3 |
-4.23 |
| WLOGP |
-4.56 |
| MLOGP |
-4.63 |
| ESOL Log S |
0.25 |
| ESOL Solubility (mg/ml) |
890 |
| ESOL Solubility (mol/l) |
1.78 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.51 |
| Ali Solubility (mg/ml) |
1610 |
| Ali Solubility (mol/l) |
3.22 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
3.23 |
| Silicos-IT Solubility (mg/ml) |
852000 |
| Silicos-IT Solubility (mol/l) |
1700 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-12.36 |
| Bioavailability Score |
0.17 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.572 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.546 |
| 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 |
