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Piperonyl alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Piperonyl alcohol
IUPAC Name: 1,3-benzodioxol-5-ylmethanol
Molecular Formula: C8H8O3
SMILES: C1OC2=C(O1)C=C(C=C2)CO
Inchi: 1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
Inchi Key: BHUIUXNAPJIDOG-UHFFFAOYSA-N
Cas No: 495-76-1

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 10322
Zinc: ZINC157455
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.15
Mass (g/mol) 152.047
Molar Refractivity 38.63
Net Charge
HBD 1
HBA 3
Rt Bonds 1
Rings 2
TPSA 38.69
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 55.00 to 56.00
Boiling Point (°C@760.00mm Hg) 282.21 
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.908
iLOGP 1.94
XLOGP3 1.05
WLOGP 0.76
MLOGP 0.61
ESOL Log S -1.78
ESOL Solubility (mg/ml) 2.51
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -1.45
Ali Solubility (mg/ml) 5.36
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.96
Silicos-IT Solubility (mg/ml) 1.66
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) -6.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.656
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.315
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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