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2,4,5-Trimethyloxazole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2,4,5-Trimethyloxazole
IUPAC Name: 2,4,5-trimethyl-1,3-oxazole
Molecular Formula: C28H36O15
SMILES: CC1=C(OC(=N1)C)C
Inchi: 1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
Inchi Key: ZRLDBDZSLLGDOX-UHFFFAOYSA-N
Cas No: 20662-84-4

Functional Group

Cyclic
N-Compounds

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 30215
Zinc: ZINC3184
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 612.58
Mass (g/mol) 111.068
Molar Refractivity 143.86
Net Charge
HBD 9
HBA 15
Rt Bonds 10
Rings 1
TPSA 245.29
Hetero Atoms 2
Heavy Atoms 43
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 133.00 to 134.00
Vapor Pressure (mmHg@25.00 °C) 10.394
Vapor Density (Air =1) 3.8
Fraction Csp3 0.54
LogP 1.6
iLOGP 2.29
XLOGP3 -0.30
WLOGP -1.34
MLOGP -3.04
ESOL Log S -3.00
ESOL Solubility (mg/ml) 0.619
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.39
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -0.53
Silicos-IT Solubility (mg/ml) 180
Silicos-IT Solubility (mol/l) 0.29
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.25
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.566
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.65
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