OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Butyl levulinate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Butyl levulinate
IUPAC Name: butyl 4-oxopentanoate
Molecular Formula: C9H16O3
SMILES: CCCCOC(=O)CCC(=O)C
Inchi: 1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
Inchi Key: ISBWNEKJSSLXOD-UHFFFAOYSA-N
Cas No: 2052-15-5

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 16331
Zinc: ZINC1718840
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.22
Mass (g/mol) 172.11
Molar Refractivity 46.86
Net Charge
HBD
HBA 3
Rt Bonds 7
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 237.5
Vapor Pressure (mmHg@25.00 °C) 0.038
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 1.699
iLOGP 2.11
XLOGP3 0.96
WLOGP 1.70
MLOGP 1.29
ESOL Log S -1.05
ESOL Solubility (mg/ml) 15.3
ESOL Solubility (mol/l) 0.089
ESOL Class: esol_class Very soluble
Ali Log S -1.46
Ali Solubility (mg/ml) 6
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.31
Silicos-IT Solubility (mg/ml) 0.84
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) -6.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.46
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.912
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