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Propyl 2-furoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Propyl 2-furoate
IUPAC Name: propyl furan-2-carboxylate
Molecular Formula: C8H10O3
SMILES: CCCOC(=O)C1=CC=CO1
Inchi: 1S/C8H10O3/c1-2-5-11-8(9)7-4-3-6-10-7/h3-4,6H,2,5H2,1H3
Inchi Key: HSCVIIISAAEVQT-UHFFFAOYSA-N
Cas No: 615-10-1

Functional Group

Acid
Esters
Furan

Drug Likeness

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

Cross References

PubChem: 11982
Zinc: ZINC1668235
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.16
Mass (g/mol) 154.063
Molar Refractivity 39.60
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 211
Vapor Pressure (mmHg@25.00 °C) 0.172
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 1.846
iLOGP 2.27
XLOGP3 2.05
WLOGP 1.85
MLOGP 0.71
ESOL Log S -2.16
ESOL Solubility (mg/ml) 1.07
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.48
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 0.51
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) -5.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.854
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.702
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