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4-Methylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Methylthiazole
IUPAC Name: 4-methyl-1,3-thiazole
Molecular Formula: C4H5NS
SMILES: CC1=CSC=N1
Inchi: 1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
Inchi Key: QMHIMXFNBOYPND-UHFFFAOYSA-N
Cas No: 693-95-8

Functional Group

Thiazoles

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 12748
Zinc: ZINC1675771
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 99.15
Mass (g/mol) 99.014
Molar Refractivity 27.08
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 133.00 to 134.00
Vapor Pressure (mmHg@25.00 °C) 10.031
Vapor Density (Air =1) 3.4
Fraction Csp3 0.25
LogP 1.452
iLOGP 1.54
XLOGP3 0.97
WLOGP 1.45
MLOGP 0.05
ESOL Log S -1.68
ESOL Solubility (mg/ml) 2.06
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -1.42
Ali Solubility (mg/ml) 3.76
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.60
Silicos-IT Solubility (mg/ml) 2.49
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.263
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.355
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