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2-Isobutylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Isobutylthiazole
IUPAC Name: 2-(2-methylpropyl)-1,3-thiazole
Molecular Formula: C7H11NS
SMILES: CC(C)CC1=NC=CS1
Inchi: 1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
Inchi Key: CMPVUVUNJQERIT-UHFFFAOYSA-N
Cas No: 18640-74-9

Functional Group

Thiazoles

Drug Likeness

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

Cross References

PubChem: 62725
Zinc: ZINC164545
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 141.23
Mass (g/mol) 141.061
Molar Refractivity 41.50
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 174.00 to 180.00
Vapor Pressure (mmHg@25.00 °C) 1.091
Vapor Density (Air =1) 4.8
Fraction Csp3 0.57
LogP 2.342
iLOGP 2.37
XLOGP3 2.43
WLOGP 2.34
MLOGP 1.19
ESOL Log S -2.53
ESOL Solubility (mg/ml) 0.421
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.94
Ali Solubility (mg/ml) 0.16
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.50
Silicos-IT Solubility (mg/ml) 0.45
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) -5.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.789
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.837
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