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2-Propionyl-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-Propionyl-2-thiazoline
IUPAC Name: 1-(4,5-dihydro-1,3-thiazol-2-yl)propan-1-one
Molecular Formula: C6H9NOS
SMILES: CCC(=O)C1=NCCS1
Inchi: 1S/C6H9NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H2,1H3
Inchi Key: MFQABLFJUQNPAC-UHFFFAOYSA-N
Cas No: 29926-42-9

Functional Group

Ketones
Thiazoles

Drug Likeness

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

Cross References

PubChem: 6428990
Zinc: ZINC33951308
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 143.21
Mass (g/mol) 143.04
Molar Refractivity 43.64
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 54.73
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 237.00 to 241.00
Vapor Pressure (mmHg@25.00 °C) 0.04
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.111
iLOGP 1.65
XLOGP3 0.69
WLOGP 0.73
MLOGP -0.04
ESOL Log S -1.03
ESOL Solubility (mg/ml) 13.3
ESOL Solubility (mol/l) 0.093
ESOL Class: esol_class Very soluble
Ali Log S -1.42
Ali Solubility (mg/ml) 5.49
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.57
Silicos-IT Solubility (mg/ml) 3.85
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.566
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.616
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