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4-Methyl-5-vinylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Methyl-5-vinylthiazole
IUPAC Name: 5-ethenyl-4-methyl-1,3-thiazole
Molecular Formula: C6H7NS
SMILES: CC1=C(SC=N1)C=C
Inchi: 1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3
Inchi Key: QUAMMXIRDIIGDJ-UHFFFAOYSA-N
Cas No: 1759-28-0

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: 15654
Zinc: ZINC407074
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 125.19
Mass (g/mol) 125.03
Molar Refractivity 37.17
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C) -15
Boiling Point (°C@760.00mm Hg) 173.00 to 174.00
Vapor Pressure (mmHg@25.00 °C) 0.962
Vapor Density (Air =1) 4.3
Fraction Csp3 0.17
LogP 2.095
iLOGP 1.89
XLOGP3 2.16
WLOGP 1.99
MLOGP 0.75
ESOL Log S -2.37
ESOL Solubility (mg/ml) 0.53
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.66
Ali Solubility (mg/ml) 0.28
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.08
Silicos-IT Solubility (mg/ml) 1.03
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) -5.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.636
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.684
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