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4,5-Dimethylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4,5-Dimethylthiazole
IUPAC Name: 4,5-dimethyl-1,3-thiazole
Molecular Formula: C5H7NS
SMILES: CC1=C(SC=N1)C
Inchi: 1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
Inchi Key: UWSONZCNXUSTKW-UHFFFAOYSA-N
Cas No: 3581-91-7

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: 62510
Zinc: ZINC407027
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 113.18
Mass (g/mol) 113.03
Molar Refractivity 32.05
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C) 83.00 to 84.00
Boiling Point (°C@760.00mm Hg) 157.00 to 159.00
Vapor Pressure (mmHg@25.00 °C) 3.456
Vapor Density (Air =1) 3.8
Fraction Csp3 0.40
LogP 1.76
iLOGP 1.75
XLOGP3 1.75
WLOGP 1.76
MLOGP 0.46
ESOL Log S -2.17
ESOL Solubility (mg/ml) 0.76
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.23
Ali Solubility (mg/ml) 0.67
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.01
Silicos-IT Solubility (mg/ml) 1.11
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.75
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.375
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.223
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