2-(Methylthiomethyl)-3-phenylpropenal
| Common Name: |
2-(Methylthiomethyl)-3-phenylpropenal |
| IUPAC Name: |
(E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal |
| Molecular Formula: |
C20H32O2 |
| SMILES: |
CSCC(=CC1=CC=CC=C1)C=O |
| Inchi: |
1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+ |
| Inchi Key: |
QJDHQEQDIWDMOT-YRNVUSSQSA-N |
| Cas No: |
65887-08-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
304.47 |
| Mass (g/mol) |
192.061 |
| Molar Refractivity |
95.59 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
34.14 |
| Hetero Atoms |
2 |
| Heavy Atoms |
22 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
87.00 @ 13.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.70 |
| LogP |
2.632 |
| iLOGP |
3.66 |
| XLOGP3 |
3.77 |
| WLOGP |
4.85 |
| MLOGP |
3.64 |
| ESOL Log S |
-3.97 |
| ESOL Solubility (mg/ml) |
0.033 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.18 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-1.70 |
| Silicos-IT Solubility (mg/ml) |
6.07 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.761 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.49 |
| 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 |
