3S,7,11-Trimethyl-6E,10-dodecadienal
| Common Name: |
3S,7,11-Trimethyl-6E,10-dodecadienal |
| IUPAC Name: |
(3S,6E)-3,7,11-trimethyldodeca-6,10-dienal |
| Molecular Formula: |
C11H16O3 |
| SMILES: |
CC(CCC=C(C)CCC=C(C)C)CC=O |
| Inchi: |
1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,12,15H,5-6,8,10-11H2,1-4H3/b14-9+/t15-/m0/s1 |
| Inchi Key: |
ITBYWGRSPHMAEE-HNRFISLBSA-N |
| Cas No: |
194934-66-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
196.24 |
| Mass (g/mol) |
222.198 |
| Molar Refractivity |
53.80 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
39.44 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.55 |
| LogP |
4.684 |
| iLOGP |
2.58 |
| XLOGP3 |
2.62 |
| WLOGP |
2.75 |
| MLOGP |
1.35 |
| ESOL Log S |
-2.51 |
| ESOL Solubility (mg/ml) |
0.607 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.10 |
| Ali Solubility (mg/ml) |
0.16 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.71 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-5.64 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.717 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.259 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
