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Furfuryl pentanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Furfuryl pentanoate
IUPAC Name: furan-2-ylmethyl pentanoate
Molecular Formula: C10H14O3
SMILES: CCCCC(=O)OCC1=CC=CO1
Inchi: 1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
Inchi Key: HRYAVTBTUKVHBU-UHFFFAOYSA-N
Cas No: 36701-01-6

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 61955
Zinc: ZINC1850498
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.22
Mass (g/mol) 182.094
Molar Refractivity 48.99
Net Charge
HBD
HBA 3
Rt Bonds 6
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 228.00 to 229.00
Vapor Pressure (mmHg@25.00 °C) 0.067
Vapor Density (Air =1) 6.2
Fraction Csp3 0.50
LogP 2.513
iLOGP 2.69
XLOGP3 2.08
WLOGP 2.36
MLOGP 1.06
ESOL Log S -2.17
ESOL Solubility (mg/ml) 1.24
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.54
Ali Solubility (mg/ml) 0.53
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.31
Silicos-IT Solubility (mg/ml) 0.09
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) -5.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.694
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.581
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