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5-Butyloxazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 5-Butyloxazole
IUPAC Name: 5-butyl-1,3-oxazole
Molecular Formula: C6H14S3
SMILES: CCCCC1=CN=CO1
Inchi: 1S/C7H11NO/c1-2-3-4-7-5-8-6-9-7/h5-6H,2-4H2,1H3
Inchi Key: HVDQDMRCRULNJN-UHFFFAOYSA-N
Cas No: 77311-06--9

Functional Group

Cyclic
N-Compounds

Drug Likeness

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

Cross References

PubChem: 18000835
Zinc: ZINC95619915
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.37
Mass (g/mol) 125.084
Molar Refractivity 54.41
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings 1
TPSA 102.90
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.017
iLOGP 2.42
XLOGP3 3.57
WLOGP 3.05
MLOGP 2.60
ESOL Log S -2.96
ESOL Solubility (mg/ml) 0.202
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -5.42
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.89
Silicos-IT Solubility (mg/ml) 2.34
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.536
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.362
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