2-Methyl-4-oxo-4H-pyran-3-yl acetate
Common Name: |
2-Methyl-4-oxo-4H-pyran-3-yl acetate |
IUPAC Name: |
(2-methyl-4-oxopyran-3-yl) acetate |
Molecular Formula: |
C8H8O4 |
SMILES: |
CC1=C(C(=O)C=CO1)OC(=O)C |
Inchi: |
1S/C8H8O4/c1-5-8(12-6(2)9)7(10)3-4-11-5/h3-4H,1-2H3 |
Inchi Key: |
NRQULFRLDJKNGP-UHFFFAOYSA-N |
Cas No: |
28787-36-2 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
1 |
Name |
Value |
Molecular Weight (g/mol) |
168.15 |
Mass (g/mol) |
168.042 |
Molar Refractivity |
41.44 |
Net Charge |
|
HBD |
|
HBA |
4 |
Rt Bonds |
2 |
Rings |
1 |
TPSA |
56.51 |
Hetero Atoms |
4 |
Heavy Atoms |
12 |
Aromatic Heavy Atoms |
6 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
302.00 to 304.00 |
Vapor Pressure (mmHg@25.00 °C) |
0.001 |
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.25 |
LogP |
0.874 |
iLOGP |
1.89 |
XLOGP3 |
0.46 |
WLOGP |
0.87 |
MLOGP |
-0.28 |
ESOL Log S |
-1.41 |
ESOL Solubility (mg/ml) |
6.54 |
ESOL Solubility (mol/l) |
0.039 |
ESOL Class: esol_class |
Very soluble |
Ali Log S |
-1.22 |
Ali Solubility (mg/ml) |
10.2 |
Ali Solubility (mol/l) |
0.06 |
Ali Class |
Very soluble |
Silicos-IT LogSw |
-2.39 |
Silicos-IT Solubility (mg/ml) |
0.68 |
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) |
-7.00 |
Bioavailability Score |
0.55 |
Caco2 |
0 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
0.746 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
1.944 |
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 |