2-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenal
| Common Name: |
2-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenal |
| IUPAC Name: |
(E)-2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal |
| Molecular Formula: |
C14H22O |
| SMILES: |
CC1=CCCC(C1CC=C(C)C=O)(C)C |
| Inchi: |
1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3/b11-7+ |
| Inchi Key: |
JJHZLPJQTHPGEI-YRNVUSSQSA-N |
| Cas No: |
68555-62-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.32 |
| Mass (g/mol) |
206.167 |
| Molar Refractivity |
66.29 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
105.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.64 |
| LogP |
3.76 |
| iLOGP |
2.82 |
| XLOGP3 |
3.41 |
| WLOGP |
3.90 |
| MLOGP |
3.21 |
| ESOL Log S |
-3.07 |
| ESOL Solubility (mg/ml) |
0.176 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.45 |
| Ali Solubility (mg/ml) |
0.07 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.06 |
| Silicos-IT Solubility (mg/ml) |
0.18 |
| 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) |
-5.14 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.993 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.151 |
| 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 |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
0 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
