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2-Pentylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Pentylfuran
IUPAC Name: 2-pentylfuran
Molecular Formula: C9H14O
SMILES: CCCCCC1=CC=CO1
Inchi: 1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
Inchi Key: YVBAUDVGOFCUSG-UHFFFAOYSA-N
Cas No: 3777-69-3

Functional Group

Furan

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 19602
Zinc: ZINC1997926
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.21
Mass (g/mol) 138.104
Molar Refractivity 42.90
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 1
TPSA 13.14
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 64.00 to 66.00 @ 23.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 2.022
Vapor Density (Air =1) 4.7
Fraction Csp3 0.56
LogP 3.012
iLOGP 2.63
XLOGP3 3.66
WLOGP 3.01
MLOGP 1.84
ESOL Log S -3.11
ESOL Solubility (mg/ml) 0.108
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.63
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.59
Silicos-IT Solubility (mg/ml) 0.04
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) -4.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.862
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.673
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