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4-Butyl-5-methylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Butyl-5-methylthiazole
IUPAC Name: 4-butyl-5-methyl-1,3-thiazole
Molecular Formula: C8H13NS
SMILES: CCCCC1=C(SC=N1)C
Inchi: 1S/C8H13NS/c1-3-4-5-8-7(2)10-6-9-8/h6H,3-5H2,1-2H3
Inchi Key: FOBITDGBIATDTQ-UHFFFAOYSA-N
Cas No: 57246-60-3

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: 93596
Zinc: ZINC5831820
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 155.26
Mass (g/mol) 155.077
Molar Refractivity 46.47
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220.00 to 221.00
Vapor Pressure (mmHg@25.00 °C) 0.158
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.794
iLOGP 2.39
XLOGP3 3.08
WLOGP 2.79
MLOGP 1.53
ESOL Log S -2.92
ESOL Solubility (mg/ml) 0.189
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.61
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.27
Silicos-IT Solubility (mg/ml) 0.08
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) -5.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.92
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.456
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