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2,4-Dimethyl-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-Dimethyl-3-oxazoline
IUPAC Name: 2,4-dimethyl-2,5-dihydro-1,3-oxazole
Molecular Formula: C5H9NO
SMILES: CC1N=C(CO1)C
Inchi: 1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3
Inchi Key: XHHACWPFKDHDGD-UHFFFAOYSA-N
Cas No: 77311-02-5

Functional Group

Cyclic
N-Compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 53654
Zinc: ZINC31274102
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 99.13
Mass (g/mol) 99.068
Molar Refractivity 32.13
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 21.59
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 141
Vapor Pressure (mmHg@25.00 °C) 15.151
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 0.824
iLOGP 1.75
XLOGP3 0.10
WLOGP 0.44
MLOGP 0.50
ESOL Log S -0.52
ESOL Solubility (mg/ml) 30.1
ESOL Solubility (mol/l) 0.304
ESOL Class: esol_class Very soluble
Ali Log S -0.11
Ali Solubility (mg/ml) 77.2
Ali Solubility (mol/l) 0.78
Ali Class Very soluble
Silicos-IT LogSw -0.95
Silicos-IT Solubility (mg/ml) 11.2
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.152
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.847
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