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2-Heptylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Heptylfuran
IUPAC Name: 2-heptylfuran
Molecular Formula: C11H18O
SMILES: CCCCCCCC1=CC=CO1
Inchi: 1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
Inchi Key: BHTUFJXTYNLISA-UHFFFAOYSA-N
Cas No: 3777-71-7

Functional Group

Furan

Drug Likeness

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

Cross References

PubChem: 19603
Zinc: ZINC95619429
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.26
Mass (g/mol) 166.136
Molar Refractivity 52.52
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings 1
TPSA 13.14
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 209.00 to 210.00
Vapor Pressure (mmHg@25.00 °C) 0.245
Vapor Density (Air =1)
Fraction Csp3 0.64
LogP 3.793
iLOGP 3.11
XLOGP3 4.75
WLOGP 3.79
MLOGP 2.44
ESOL Log S -3.78
ESOL Solubility (mg/ml) 0.028
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.76
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.42
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.927
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.699
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