OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

4-Butylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Butylthiazole
IUPAC Name: 4-butyl-1,3-thiazole
Molecular Formula: C7H11NS
SMILES: CCCCC1=CSC=N1
Inchi: 1S/C7H11NS/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3
Inchi Key: FXVDDYOQIPLCAV-UHFFFAOYSA-N
Cas No: 53833-33-3

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: 567305
Zinc: ZINC116439962
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 3
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C) 79.00 
Boiling Point (°C@760.00mm Hg) 212.00 
Vapor Pressure (mmHg@25.00 °C) 0.385
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 2.486
iLOGP 2.24
XLOGP3 2.68
WLOGP 2.49
MLOGP 1.19
ESOL Log S -2.62
ESOL Solubility (mg/ml) 0.341
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.20
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.87
Silicos-IT Solubility (mg/ml) 0.19
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) -5.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.546
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.914
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