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2-Methyl-2-thiazoline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methyl-2-thiazoline
IUPAC Name: 2-methyl-4,5-dihydro-1,3-thiazole
Molecular Formula: C4H7NS
SMILES: CC1=NCCS1
Inchi: 1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
Inchi Key: JUIQOABNSLTJSW-UHFFFAOYSA-N
Cas No: 2346-00-1

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: 16867
Zinc: ZINC2038687
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 101.17
Mass (g/mol) 101.03
Molar Refractivity 33.83
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 37.66
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 62
Boiling Point (°C@760.00mm Hg) 144
Vapor Pressure (mmHg@25.00 °C) 6.25
Vapor Density (Air =1) 3.48
Fraction Csp3 0.75
LogP 1.152
iLOGP 1.68
XLOGP3 0.34
WLOGP 0.77
MLOGP 0.21
ESOL Log S -0.68
ESOL Solubility (mg/ml) 21.1
ESOL Solubility (mol/l) 0.208
ESOL Class: esol_class Very soluble
Ali Log S -0.69
Ali Solubility (mg/ml) 20.4
Ali Solubility (mol/l) 0.2
Ali Class Very soluble
Silicos-IT LogSw -1.16
Silicos-IT Solubility (mg/ml) 6.94
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.556
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.065
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