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1-(Oxazol-2-yl)ethanone

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 1-(Oxazol-2-yl)ethanone
IUPAC Name: 1-(1,3-oxazol-2-yl)ethanone
Molecular Formula: C10H18O
SMILES: CC(=O)C1=NC=CO1
Inchi: 1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
Inchi Key: QCDUAXSWPGEYBB-UHFFFAOYSA-N
Cas No: 77311-07-0

Functional Group

Cyclic
Ketones
N-Compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 19782729
Zinc: ZINC39067134
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 111.032
Molar Refractivity 47.04
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 9.23
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 177.00 to 178.00
Vapor Pressure (mmHg@25.00 °C) 1.04
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.877
iLOGP 2.66
XLOGP3 2.61
WLOGP 2.46
MLOGP 2.45
ESOL Log S -2.31
ESOL Solubility (mg/ml) 0.758
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.45
Ali Solubility (mg/ml) 0.54
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.80
Silicos-IT Solubility (mg/ml) 2.44
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.39
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.54
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.571
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