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2,4,5-Trimethylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,4,5-Trimethylthiazole
IUPAC Name: 2,4,5-trimethyl-1,3-thiazole
Molecular Formula: C6H9NS
SMILES: CC1=C(SC(=N1)C)C
Inchi: 1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
Inchi Key: BAMPVSWRQZNDQC-UHFFFAOYSA-N
Cas No: 13623-11-5

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: 61653
Zinc: ZINC407028
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 127.21
Mass (g/mol) 127.046
Molar Refractivity 37.01
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 65.00 to 67.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 2.112
Vapor Density (Air =1) 4.3
Fraction Csp3 0.50
LogP 2.068
iLOGP 2.08
XLOGP3 2.15
WLOGP 2.07
MLOGP 0.84
ESOL Log S -2.45
ESOL Solubility (mg/ml) 0.456
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.29
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.42
Silicos-IT Solubility (mg/ml) 0.49
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) -5.55
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.637
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.843
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