Methoxystyryl isopropyl ketone
| Common Name: |
Methoxystyryl isopropyl ketone |
| IUPAC Name: |
(Z)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one |
| Molecular Formula: |
C13H16O2 |
| SMILES: |
CC(C)C(=O)C=CC1=CC=C(C=C1)OC |
| Inchi: |
1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6- |
| Inchi Key: |
ZIXVMEYRFPMOAV-TWGQIWQCSA-N |
| Cas No: |
103-13-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.26 |
| Mass (g/mol) |
204.115 |
| Molar Refractivity |
62.45 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
28.00 |
| Boiling Point (°C@760.00mm Hg) |
201.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.00008 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.31 |
| LogP |
2.934 |
| iLOGP |
2.75 |
| XLOGP3 |
3.29 |
| WLOGP |
2.82 |
| MLOGP |
2.50 |
| ESOL Log S |
-3.21 |
| ESOL Solubility (mg/ml) |
0.126 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.52 |
| Ali Solubility (mg/ml) |
0.06 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.39 |
| 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) |
-5.21 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.926 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.616 |
| 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 |
