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2-Acetyl-2-thiazoline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Acetyl-2-thiazoline
IUPAC Name: 1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
Molecular Formula: C5H7NOS
SMILES: CC(=O)C1=NCCS1
Inchi: 1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
Inchi Key: FZOZFDAMVVEZSJ-UHFFFAOYSA-N
Cas No: 29926-41-8

Functional Group

Ketones
Thiazoles

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 169110
Zinc: ZINC5159440
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 129.18
Mass (g/mol) 129.025
Molar Refractivity 38.84
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 54.73
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 27.00 
Boiling Point (°C@760.00mm Hg) 222.00 to 223.00
Vapor Pressure (mmHg@25.00 °C) 0.0942
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.721
iLOGP 1.51
XLOGP3 0.22
WLOGP 0.34
MLOGP -0.42
ESOL Log S -0.71
ESOL Solubility (mg/ml) 25
ESOL Solubility (mol/l) 0.193
ESOL Class: esol_class Very soluble
Ali Log S -0.93
Ali Solubility (mg/ml) 15.2
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw -1.15
Silicos-IT Solubility (mg/ml) 9.1
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.93
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.444
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.382
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