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4-Methyl-3-thiazoline

Odors

Receptor Interaction

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

General Information

Common Name: 4-Methyl-3-thiazoline
IUPAC Name: 4-methyl-2,5-dihydro-1,3-thiazole
Molecular Formula: C6H9NOS
SMILES: CC1=NCSC1
Inchi: 1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3
Inchi Key: DTYOLYPNFSSEGO-UHFFFAOYSA-N
Cas No: 52558-99-3

Functional Group

S-compounds
Thiazoles

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 526661
Zinc: ZINC32164411
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 143.21
Mass (g/mol) 101.03
Molar Refractivity 42.88
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 54.40
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 158.00 to 160.00
Vapor Pressure (mmHg@25.00 °C) 3.358
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.152
iLOGP 1.48
XLOGP3 0.67
WLOGP 0.37
MLOGP -0.04
ESOL Log S -1.08
ESOL Solubility (mg/ml) 11.8
ESOL Solubility (mol/l) 0.082
ESOL Class: esol_class Very soluble
Ali Log S -1.39
Ali Solubility (mg/ml) 5.85
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.21
Silicos-IT Solubility (mg/ml) 8.75
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.70
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 2.401
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