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2-Propylthiazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Propylthiazole
IUPAC Name: 2-propyl-1,3-thiazole
Molecular Formula: C6H9NS
SMILES: CCCC1=NC=CS1
Inchi: 1S/C6H9NS/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3
Inchi Key: CMOIEFFAOUQJPS-UHFFFAOYSA-N
Cas No: 17626-75-4

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: 87198
Zinc: ZINC164546
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 127.21
Mass (g/mol) 127.046
Molar Refractivity 36.69
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C) 78
Boiling Point (°C@760.00mm Hg) 172
Vapor Pressure (mmHg@25.00 °C) 2.16
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.096
iLOGP 2.03
XLOGP3 1.99
WLOGP 2.10
MLOGP 0.84
ESOL Log S -2.21
ESOL Solubility (mg/ml) 0.779
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.48
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.45
Silicos-IT Solubility (mg/ml) 0.45
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) -5.66
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.718
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.801
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