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2,5-Diethylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,5-Diethylthiazole
IUPAC Name: 2,5-diethyl-1,3-thiazole
Molecular Formula: C7H11NS
SMILES: CCC1=CN=C(S1)CC
Inchi: 1S/C7H11NS/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3
Inchi Key: PATFUZGQWONVOC-UHFFFAOYSA-N
Cas No: 15729-76-7

Functional Group

Thiazoles

Drug Likeness

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

Cross References

PubChem: 85073
Zinc: ZINC2569363
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 141.23
Mass (g/mol) 141.061
Molar Refractivity 41.66
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C) 92
Boiling Point (°C@760.00mm Hg) 187
Vapor Pressure (mmHg@25.00 °C) 0.67
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 2.268
iLOGP 2.28
XLOGP3 2.62
WLOGP 2.27
MLOGP 1.19
ESOL Log S -2.65
ESOL Solubility (mg/ml) 0.32
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.13
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.85
Silicos-IT Solubility (mg/ml) 0.2
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.714
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.252
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