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Piperonyl isobutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Piperonyl isobutyrate
IUPAC Name: 1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
Molecular Formula: C12H14O4
SMILES: CC(C)C(=O)OCC1=CC2=C(C=C1)OCO2
Inchi: 1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3
Inchi Key: RQULTIASPCVEFO-UHFFFAOYSA-N
Cas No: 5461-08--5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 62580
Zinc: ZINC56507
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.24
Mass (g/mol) 222.089
Molar Refractivity 57.98
Net Charge
HBD
HBA 4
Rt Bonds 4
Rings 2
TPSA 44.76
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 91.00 to 92.00 @ 0.05 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.000006
Vapor Density (Air =1)
Fraction Csp3 0.42
LogP 2.114
iLOGP 2.87
XLOGP3 2.67
WLOGP 1.96
MLOGP 1.68
ESOL Log S -2.91
ESOL Solubility (mg/ml) 0.271
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.26
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.08
Silicos-IT Solubility (mg/ml) 0.19
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) -5.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.765
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.392
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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