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Thiazole

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: Thiazole
IUPAC Name: 1,3-thiazole
Molecular Formula: C3H3NS
SMILES: C1=CSC=N1
Inchi: 1S/C3H3NS/c1-2-5-3-4-1/h1-3H
Inchi Key: FZWLAAWBMGSTSO-UHFFFAOYSA-N
Cas No: 288-47-1

Functional Group

Thiazoles

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 9256
Zinc: ZINC1484626
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 85.13
Mass (g/mol) 84.999
Molar Refractivity 22.11
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 115.00 to 118.00
Vapor Pressure (mmHg@25.00 °C) 21.613001
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.143
iLOGP 0.00
XLOGP3 0.44
WLOGP 1.14
MLOGP -0.40
ESOL Log S -1.38
ESOL Solubility (mg/ml) 3.51
ESOL Solubility (mol/l) 0.041
ESOL Class: esol_class Very soluble
Ali Log S -0.87
Ali Solubility (mg/ml) 11.4
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw -1.19
Silicos-IT Solubility (mg/ml) 5.55
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.021
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.613
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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