3-Methyl-4-phenyl-3-buten-2-one
| Common Name: |
3-Methyl-4-phenyl-3-buten-2-one |
| IUPAC Name: |
(E)-3-methyl-4-phenylbut-3-en-2-one |
| Molecular Formula: |
C11H12O |
| SMILES: |
CC(=CC1=CC=CC=C1)C(=O)C |
| Inchi: |
1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+ |
| Inchi Key: |
BQJFBHBDOAIIGS-CMDGGOBGSA-N |
| Cas No: |
1901-26-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
160.21 |
| Mass (g/mol) |
160.089 |
| Molar Refractivity |
51.15 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
38.00 to 40.00 |
| Boiling Point (°C@760.00mm Hg) |
124.00 to 125.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.007 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.18 |
| LogP |
2.679 |
| iLOGP |
2.21 |
| XLOGP3 |
2.07 |
| WLOGP |
2.57 |
| MLOGP |
2.61 |
| ESOL Log S |
-2.38 |
| ESOL Solubility (mg/ml) |
0.675 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.06 |
| Ali Solubility (mg/ml) |
1.4 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.20 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| 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) |
-5.81 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.865 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.498 |
| 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 |
