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2-Heptyltetrahydrofuran

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Heptyltetrahydrofuran
IUPAC Name: 2-heptyloxolane
Molecular Formula: C11H22O
SMILES: CCCCCCCC1CCCO1
Inchi: 1S/C11H22O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h11H,2-10H2,1H3
Inchi Key: VBQKNJGYWOBPMY-UHFFFAOYSA-N
Cas No: 2435-16-7

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: 102816
Zinc: ZINC95793014
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.29
Mass (g/mol) 170.167
Molar Refractivity 53.96
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 217.00 to 218.00
Vapor Pressure (mmHg@25.00 °C) 0.19
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.526
iLOGP 3.25
XLOGP3 4.05
WLOGP 3.53
MLOGP 2.74
ESOL Log S -3.05
ESOL Solubility (mg/ml) 0.151
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.95
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.31
Silicos-IT Solubility (mg/ml) 0.08
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) -4.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.06
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.936
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