2-((4-Methylphenyl)methylene)heptan-1-al
| Common Name: |
2-((4-Methylphenyl)methylene)heptan-1-al |
| IUPAC Name: |
(2E)-2-[(4-methylphenyl)methylidene]heptanal |
| Molecular Formula: |
C15H20O |
| SMILES: |
CCCCCC(=CC1=CC=C(C=C1)C)C=O |
| Inchi: |
1S/C15H20O/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3/b15-11+ |
| Inchi Key: |
VHBOIZSCWFNPBM-RVDMUPIBSA-N |
| Cas No: |
84697-09-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
216.32 |
| Mass (g/mol) |
216.151 |
| Molar Refractivity |
70.54 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
336.00 to 337.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000101 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.40 |
| LogP |
4.158 |
| iLOGP |
2.85 |
| XLOGP3 |
4.61 |
| WLOGP |
4.05 |
| MLOGP |
3.68 |
| ESOL Log S |
-3.97 |
| ESOL Solubility (mg/ml) |
0.023 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.69 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.84 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.35 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.005 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.318 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| 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 |
