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2-Ethyl-4-methylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Ethyl-4-methylthiazole
IUPAC Name: 2-ethyl-4-methyl-1,3-thiazole
Molecular Formula: C7H10N2
SMILES: CCC1=NC(=CS1)C
Inchi: 1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3
Inchi Key: VGRVKVGGUPOCMT-UHFFFAOYSA-N
Cas No: 15679-12-6

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: 27440
Zinc: ZINC396075
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.17
Mass (g/mol) 127.046
Molar Refractivity 36.77
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 161.00 to 162.00
Vapor Pressure (mmHg@25.00 °C) 1.705
Vapor Density (Air =1) 4.3
Fraction Csp3 0.43
LogP 2.014
iLOGP 1.61
XLOGP3 1.07
WLOGP 1.35
MLOGP 0.22
ESOL Log S -1.70
ESOL Solubility (mg/ml) 2.44
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -1.20
Ali Solubility (mg/ml) 7.66
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -2.79
Silicos-IT Solubility (mg/ml) 0.2
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.552
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.501
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