4-Penten-2-one, 4-methyl-
| Common Name: |
4-Penten-2-one, 4-methyl- |
| IUPAC Name: |
4-methylpent-4-en-2-one |
| Molecular Formula: |
C6H10O |
| SMILES: |
CC(=C)CC(=O)C |
| Inchi: |
1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3 |
| Inchi Key: |
VADUDTKCGJKNDY-UHFFFAOYSA-N |
| Cas No: |
3744-02--3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
98.14 |
| Mass (g/mol) |
98.073 |
| Molar Refractivity |
30.68 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-72.6 |
| Boiling Point (°C@760.00mm Hg) |
124.00 to 125.00 |
| Vapor Pressure (mmHg@25.00 °C) |
15.1 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
1.542 |
| iLOGP |
1.68 |
| XLOGP3 |
1.32 |
| WLOGP |
1.54 |
| MLOGP |
1.28 |
| ESOL Log S |
-1.15 |
| ESOL Solubility (mg/ml) |
6.98 |
| ESOL Solubility (mol/l) |
0.071 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.28 |
| Ali Solubility (mg/ml) |
5.16 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.37 |
| Silicos-IT Solubility (mg/ml) |
4.17 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.96 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
-0.016 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.011 |
| 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 |
