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2-Ethoxythiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Ethoxythiazole
IUPAC Name: 2-ethoxy-1,3-thiazole
Molecular Formula: C5H7NOS
SMILES: CCOC1=NC=CS1
Inchi: 1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3
Inchi Key: NDUWJHRKDYXRAD-UHFFFAOYSA-N
Cas No: 15679-19-3

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 61809
Zinc: ZINC1850626
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 129.18
Mass (g/mol) 129.025
Molar Refractivity 33.41
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 50.36
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 157.00 to 160.00
Vapor Pressure (mmHg@25.00 °C) 2.195
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 1.542
iLOGP 1.71
XLOGP3 1.62
WLOGP 1.54
MLOGP 0.21
ESOL Log S -1.99
ESOL Solubility (mg/ml) 1.32
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Very soluble
Ali Log S -2.29
Ali Solubility (mg/ml) 0.66
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.79
Silicos-IT Solubility (mg/ml) 2.1
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.504
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.87
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