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2-Hexanoylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Hexanoylfuran
IUPAC Name: 1-(furan-2-yl)hexan-1-one
Molecular Formula: C10H14O2
SMILES: CCCCCC(=O)C1=CC=CO1
Inchi: 1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
Inchi Key: YUAYWSBSIJVIBS-UHFFFAOYSA-N
Cas No: 14360-50-0

Functional Group

Furan
Ketones

Drug Likeness

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

Cross References

PubChem: 61738
Zinc: ZINC1641352
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.22
Mass (g/mol) 166.099
Molar Refractivity 48.13
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 1
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 136.00 @ 30.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.032
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 3.043
iLOGP 2.31
XLOGP3 2.43
WLOGP 3.04
MLOGP 1.13
ESOL Log S -2.38
ESOL Solubility (mg/ml) 0.693
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.71
Ali Solubility (mg/ml) 0.33
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.56
Silicos-IT Solubility (mg/ml) 0.05
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) -5.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.891
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.944
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