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2,4,5-Trimethyl-3-oxazoline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,4,5-Trimethyl-3-oxazoline
IUPAC Name: 2,4,5-trimethyl-2,5-dihydro-1,3-oxazole
Molecular Formula: C11H14O3
SMILES: CC1C(=NC(O1)C)C
Inchi: 1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3
Inchi Key: YFSGRMONVCFYTC-UHFFFAOYSA-N
Cas No: 22694-96-8

Functional Group

Cyclic

Drug Likeness

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

Cross References

PubChem: 31492
Zinc: ZINC29786458
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.23
Mass (g/mol) 113.084
Molar Refractivity 53.45
Net Charge
HBD
HBA 3
Rt Bonds 6
Rings 1
TPSA 35.53
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 125.00 to 127.00
Vapor Pressure (mmHg@25.00 °C) 8.099
Vapor Density (Air =1) 3.8
Fraction Csp3 0.36
LogP 1.212
iLOGP 2.70
XLOGP3 2.25
WLOGP 2.02
MLOGP 1.96
ESOL Log S -2.38
ESOL Solubility (mg/ml) 0.804
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.63
Ali Solubility (mg/ml) 0.45
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.43
Silicos-IT Solubility (mg/ml) 0.07
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) -5.89
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.543
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.689
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