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Isoamyl levulinate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Isoamyl levulinate
IUPAC Name: 3-methylbutyl 4-oxopentanoate
Molecular Formula: C7H16S2
SMILES: CC(C)CCOC(=O)CCC(=O)C
Inchi: nChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3
Inchi Key: NYIALINCMIXBSP-UHFFFAOYSA-N
Cas No: 71172-75-3

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: 522404
Zinc: ZINC32155554
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.33
Mass (g/mol) 186.126
Molar Refractivity 50.94
Net Charge
HBD
HBA 0
Rt Bonds 6
Rings
TPSA 50.60
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 252.00 to 253.00
Vapor Pressure (mmHg@25.00 °C) 0.019
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.945
iLOGP 2.92
XLOGP3 3.05
WLOGP 3.58
MLOGP 2.96
ESOL Log S -2.38
ESOL Solubility (mg/ml) 0.678
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.78
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.89
Silicos-IT Solubility (mg/ml) 0.21
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) -5.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.596
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.783
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