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Phenethyl 2-furoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Phenethyl 2-furoate
IUPAC Name: 2-phenylethyl furan-2-carboxylate
Molecular Formula: C12H20O4
SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2
Inchi: 1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2
Inchi Key: QKPSYARWSBJEDY-UHFFFAOYSA-N
Cas No: 7149-32-8

Functional Group

Esters
Furan

Drug Likeness

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

Cross References

PubChem: 251531
Zinc: ZINC1697411
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.28
Mass (g/mol) 216.079
Molar Refractivity 60.25
Net Charge
HBD
HBA 4
Rt Bonds 6
Rings 2
TPSA 52.60
Hetero Atoms 3
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 275.00 
Vapor Pressure (mmHg@25.00 °C) 0.000132
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 2.679
iLOGP 2.97
XLOGP3 1.88
WLOGP 1.92
MLOGP 1.73
ESOL Log S -2.04
ESOL Solubility (mg/ml) 2.06
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.61
Ali Solubility (mg/ml) 0.57
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.06
Silicos-IT Solubility (mg/ml) 2.01
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.798
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.92
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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