trans,trans-2,4-Nonadienal
| Strength: |
high |
| Evidences: |
|
18682606
Yoshikawa K, Touhara K. Myr-Ric-8A enhances G(alpha15)-mediated Ca2+ response of vertebrate olfactory receptors. Chem Senses. 2009 Jan;34(1):15-23. doi: 10.1093/chemse/bjn047.
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|
26221959
Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.
|
|
| Common Name: |
trans,trans-2,4-Nonadienal |
| IUPAC Name: |
(2E,4E)-nona-2,4-dienal |
| Molecular Formula: |
C10H18O |
| SMILES: |
CCCCC=CC=CC=O |
| Inchi: |
1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+ |
| Inchi Key: |
ZHHYXNZJDGDGPJ-BSWSSELBSA-N |
| Cas No: |
5910-87-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.25 |
| Mass (g/mol) |
138.104 |
| Molar Refractivity |
49.91 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
97.00 to 98.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.102 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.70 |
| LogP |
2.488 |
| iLOGP |
2.67 |
| XLOGP3 |
3.69 |
| WLOGP |
3.10 |
| MLOGP |
2.59 |
| ESOL Log S |
-2.66 |
| ESOL Solubility (mg/ml) |
0.338 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.74 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.72 |
| Silicos-IT Solubility (mg/ml) |
0.3 |
| 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) |
-4.62 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.834 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.555 |
| 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 |
