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Ethyl levulinate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl levulinate
IUPAC Name: ethyl 4-oxopentanoate
Molecular Formula: C7H12O3
SMILES: CCOC(=O)CCC(=O)C
Inchi: 1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
Inchi Key: GMEONFUTDYJSNV-UHFFFAOYSA-N
Cas No: 539-88-8

Functional Group

Esters
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 10883
Zinc: ZINC3860971
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.17
Mass (g/mol) 144.079
Molar Refractivity 37.25
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) <25
Boiling Point (°C@760.00mm Hg) 105.00 @ 24.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.249
Vapor Density (Air =1) >1
Fraction Csp3 0.71
LogP 0.919
iLOGP 1.29
XLOGP3 0.07
WLOGP 0.92
MLOGP 0.64
ESOL Log S -0.45
ESOL Solubility (mg/ml) 51.4
ESOL Solubility (mol/l) 0.356
ESOL Class: esol_class Very soluble
Ali Log S -0.53
Ali Solubility (mg/ml) 42.1
Ali Solubility (mol/l) 0.29
Ali Class Very soluble
Silicos-IT LogSw -1.48
Silicos-IT Solubility (mg/ml) 4.74
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.149
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.182
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