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2-Decylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Decylfuran
IUPAC Name: 2-decylfuran
Molecular Formula: C7H9NO2S
SMILES: CCCCCCCCCCC1=CC=CO1
Inchi: 1S/C14H24O/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-14/h10,12-13H,2-9,11H2,1H3
Inchi Key: PIBKIYYQPWSUDP-UHFFFAOYSA-N
Cas No: 83469-85-6

Functional Group

Furan

Drug Likeness

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

Cross References

PubChem: 12762300
Zinc: ZINC95618198
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 171.22
Mass (g/mol) 208.183
Molar Refractivity 43.33
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 1
TPSA 67.43
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C) 29.00 to 32.00
Boiling Point (°C@760.00mm Hg) 264.00 to 266.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 4.963
iLOGP 1.86
XLOGP3 1.43
WLOGP 1.17
MLOGP 0.10
ESOL Log S -1.87
ESOL Solubility (mg/ml) 2.28
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.45
Ali Solubility (mg/ml) 0.61
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.17
Silicos-IT Solubility (mg/ml) 1.14
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) -6.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.977
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.671
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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