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Piperine

Odors

No information available

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Piperine
IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Molecular Formula: C6H14O
SMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Inchi: 1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
Inchi Key: MXXWOMGUGJBKIW-YPCIICBESA-N
Cas No: 94-62-2

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 638024
Zinc: ZINC1529772
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.17
Mass (g/mol) 285.136
Molar Refractivity 32.12
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings 3
TPSA 20.23
Hetero Atoms 4
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 128.00 to 130.00
Boiling Point (°C@760.00mm Hg) 498.00 to 499.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.997
iLOGP 2.12
XLOGP3 1.76
WLOGP 1.56
MLOGP 1.53
ESOL Log S -1.38
ESOL Solubility (mg/ml) 4.22
ESOL Solubility (mol/l) 0.041
ESOL Class: esol_class Very soluble
Ali Log S -1.80
Ali Solubility (mg/ml) 1.61
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.27
Silicos-IT Solubility (mg/ml) 5.53
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.058
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.201
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0