1-Penten-3-one, 1-(4-methoxyphenyl)-, (1E)-
| Common Name: |
1-Penten-3-one, 1-(4-methoxyphenyl)-, (1E)- |
| IUPAC Name: |
1-(4-methoxyphenyl)pent-1-en-3-one |
| Molecular Formula: |
C12H14O2 |
| SMILES: |
CCC(=O)C=CC1=CC=C(C=C1)OC |
| Inchi: |
1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3 |
| Inchi Key: |
SLDQOBRACOQXGE-UHFFFAOYSA-N |
| Cas No: |
104-27-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
190.24 |
| Mass (g/mol) |
190.099 |
| Molar Refractivity |
57.65 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
60 |
| Boiling Point (°C@760.00mm Hg) |
278 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000139 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.25 |
| LogP |
2.688 |
| iLOGP |
2.56 |
| XLOGP3 |
2.72 |
| WLOGP |
2.58 |
| MLOGP |
2.23 |
| ESOL Log S |
-2.79 |
| ESOL Solubility (mg/ml) |
0.311 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.93 |
| Ali Solubility (mg/ml) |
0.23 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.36 |
| Silicos-IT Solubility (mg/ml) |
0.08 |
| 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) |
-5.53 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.775 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.727 |
| 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 |
