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Levulinic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Levulinic acid
IUPAC Name: 4-oxopentanoic acid
Molecular Formula: C5H8O3
SMILES: CC(=O)CCC(=O)O
Inchi: 1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Inchi Key: JOOXCMJARBKPKM-UHFFFAOYSA-N
Cas No: 123-76-2

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 11579
Zinc: ZINC586584
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.12
Mass (g/mol) 116.047
Molar Refractivity 28.12
Net Charge -1
HBD 1
HBA 3
Rt Bonds 3
Rings
TPSA 54.37
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 30.00 to 33.00
Boiling Point (°C@760.00mm Hg) 245.00 to 246.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.44
iLOGP 0.88
XLOGP3 -0.49
WLOGP 0.44
MLOGP -0.09
ESOL Log S -0.05
ESOL Solubility (mg/ml) 103
ESOL Solubility (mol/l) 0.885
ESOL Class: esol_class Very soluble
Ali Log S -0.18
Ali Solubility (mg/ml) 75.9
Ali Solubility (mol/l) 0.65
Ali Class Very soluble
Silicos-IT LogSw -0.34
Silicos-IT Solubility (mg/ml) 52.5
Silicos-IT Solubility (mol/l) 0.45
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.36
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.096
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.874
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