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2-Methoxythiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methoxythiazole
IUPAC Name: 2-methoxy-1,3-thiazole
Molecular Formula: C4H5NOS
SMILES: COC1=NC=CS1
Inchi: 1S/C4H5NOS/c1-6-4-5-2-3-7-4/h2-3H,1H3
Inchi Key: MJJRDTKNLLMJDJ-UHFFFAOYSA-N
Cas No: 14542-13-3

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: 575451
Zinc: ZINC2381581
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 115.15
Mass (g/mol) 115.009
Molar Refractivity 28.61
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 50.36
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 148.00 to 149.00
Vapor Pressure (mmHg@25.00 °C) 5.295
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.152
iLOGP 1.65
XLOGP3 1.26
WLOGP 1.15
MLOGP -0.20
ESOL Log S -1.81
ESOL Solubility (mg/ml) 1.78
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -1.92
Ali Solubility (mg/ml) 1.4
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.37
Silicos-IT Solubility (mg/ml) 4.96
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.242
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.916
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