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Piperonyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Piperonyl acetate
IUPAC Name: 1,3-benzodioxol-5-ylmethyl acetate
Molecular Formula: C10H10O4
SMILES: CC(=O)OCC1=CC2=C(C=C1)OCO2
Inchi: 1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
Inchi Key: PFWYHTORQZAGCA-UHFFFAOYSA-N
Cas No: 326-61-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 9473
Zinc: ZINC389599
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.18
Mass (g/mol) 194.058
Molar Refractivity 48.37
Net Charge
HBD
HBA 4
Rt Bonds 3
Rings 2
TPSA 44.76
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 51
Boiling Point (°C@760.00mm Hg) 150.00 to 151.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.478
iLOGP 2.40
XLOGP3 1.62
WLOGP 1.33
MLOGP 1.10
ESOL Log S -2.18
ESOL Solubility (mg/ml) 1.27
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.17
Ali Solubility (mg/ml) 1.31
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.63
Silicos-IT Solubility (mg/ml) 0.45
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) -6.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.572
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.298
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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