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2-Propionylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Propionylthiazole
IUPAC Name: 1-(1,3-thiazol-2-yl)propan-1-one
Molecular Formula: C6H7NOS
SMILES: CCC(=O)C1=NC=CS1
Inchi: 1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
Inchi Key: TYRAENAWSLPSLW-UHFFFAOYSA-N
Cas No: 43039-98-1

Functional Group

Thiazoles

Drug Likeness

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

Cross References

PubChem: 65288
Zinc: ZINC2020149
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 141.19
Mass (g/mol) 141.025
Molar Refractivity 37.12
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 58.20
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 95.00 @ 1.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.084
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.736
iLOGP 1.84
XLOGP3 1.44
WLOGP 1.74
MLOGP -0.18
ESOL Log S -1.90
ESOL Solubility (mg/ml) 1.77
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.27
Ali Solubility (mg/ml) 0.76
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.01
Silicos-IT Solubility (mg/ml) 1.39
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.66
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.825
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