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Piperonal

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Piperonal
IUPAC Name: 1,3-benzodioxole-5-carbaldehyde
Molecular Formula: C8H6O3
SMILES: C1OC2=C(O1)C=C(C=C2)C=O
Inchi: 1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
Inchi Key: SATCULPHIDQDRE-UHFFFAOYSA-N
Cas No: 120-57-0

Functional Group

Aldehydes
Esters

Drug Likeness

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

Cross References

PubChem: 8438
Zinc: ZINC1953
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.13
Mass (g/mol) 150.032
Molar Refractivity 37.89
Net Charge
HBD
HBA 3
Rt Bonds 1
Rings 2
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 37.00 to 39.00
Boiling Point (°C@760.00mm Hg) 263.00 to 265.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.228
iLOGP 1.60
XLOGP3 1.05
WLOGP 1.23
MLOGP 0.52
ESOL Log S -1.77
ESOL Solubility (mg/ml) 2.55
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -1.39
Ali Solubility (mg/ml) 6.16
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.08
Silicos-IT Solubility (mg/ml) 1.25
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.775
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.254
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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