2-Methyl-4-oxo-4H-pyran-3-yl acetate

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

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

Functional Group

Esters
Ketones
Pyran

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 120048
Zinc: ZINC2567757
OdoRactor: View
TGSC: View

Physicochemical properties

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

Pharmacokinetic profile

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