6-Methoxy-2,6-dimethyloctanal
| Common Name: |
6-Methoxy-2,6-dimethyloctanal |
| IUPAC Name: |
6-methoxy-2,6-dimethyloctanal |
| Molecular Formula: |
C10H10O2S4 |
| SMILES: |
CCC(C)(CCCC(C)C=O)OC |
| Inchi: |
1S/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3 |
| Inchi Key: |
XMLIBBMPASIZBW-UHFFFAOYSA-N |
| Cas No: |
929253-05-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
290.45 |
| Mass (g/mol) |
186.162 |
| Molar Refractivity |
74.24 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
127.48 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
10 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
239.40 |
| Vapor Pressure (mmHg@25.00 °C) |
0.04 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.20 |
| LogP |
2.807 |
| iLOGP |
3.01 |
| XLOGP3 |
3.83 |
| WLOGP |
5.59 |
| MLOGP |
1.53 |
| ESOL Log S |
-4.19 |
| ESOL Solubility (mg/ml) |
0.019 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.20 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-4.55 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-5.35 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.742 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.345 |
| 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 |
