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5-Ethyl-2-methylthiazole

Odors

Receptor Interaction

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

General Information

Common Name: 5-Ethyl-2-methylthiazole
IUPAC Name: 5-ethyl-2-methyl-1,3-thiazole
Molecular Formula: C15H24
SMILES: CCC1=CN=C(S1)C
Inchi: 1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
Inchi Key: JIZHATVFRZONHT-UHFFFAOYSA-N
Cas No: 19961-52-5

Functional Group

Thiazoles

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 519732
Zinc: ZINC32150846
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.35
Mass (g/mol) 127.046
Molar Refractivity 70.68
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings 1
TPSA 0.00
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 80.00 
Boiling Point (°C@760.00mm Hg) 170.00 
Vapor Pressure (mmHg@25.00 °C) 1.705
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 2.014
iLOGP 3.58
XLOGP3 5.41
WLOGP 4.89
MLOGP 4.53
ESOL Log S -4.25
ESOL Solubility (mg/ml) 0.012
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.17
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.35
Silicos-IT Solubility (mg/ml) 0.09
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.561
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.636
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