OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Furfuryl decanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Furfuryl decanoate
IUPAC Name: furan-2-ylmethyl decanoate
Molecular Formula: C15H24O3
SMILES: CCCCCCCCCC(=O)OCC1=CC=CO1
Inchi: 1S/C15H24O3/c1-2-3-4-5-6-7-8-11-15(16)18-13-14-10-9-12-17-14/h9-10,12H,2-8,11,13H2,1H3
Inchi Key: ATRAUOWSKCEACM-UHFFFAOYSA-N
Cas No: 39252-05-6

Functional Group

Esters
Furan

Drug Likeness

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

Cross References

PubChem: 71587144
Zinc: ZINC206169773
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 252.35
Mass (g/mol) 252.173
Molar Refractivity 73.03
Net Charge
HBD
HBA 3
Rt Bonds 11
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 18
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 4.464
iLOGP 3.13
XLOGP3 4.79
WLOGP 4.31
MLOGP 2.42
ESOL Log S -3.90
ESOL Solubility (mg/ml) 0.032
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.35
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.33
Silicos-IT Solubility (mg/ml) 0
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) -4.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.856
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.261
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