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Furfuryl propionate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Furfuryl propionate
IUPAC Name: furan-2-ylmethyl propanoate
Molecular Formula: C8H10O3
SMILES: CCC(=O)OCC1=CC=CO1
Inchi: 1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
Inchi Key: LGBXNZSSTFWRFS-UHFFFAOYSA-N
Cas No: 623-19-8

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 61166
Zinc: ZINC1668232
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.16
Mass (g/mol) 154.063
Molar Refractivity 39.38
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) 195.00 to 196.00
Vapor Pressure (mmHg@25.00 °C) 0.418
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 1.733
iLOGP 2.24
XLOGP3 1.18
WLOGP 1.58
MLOGP 0.44
ESOL Log S -1.61
ESOL Solubility (mg/ml) 3.77
ESOL Solubility (mol/l) 0.025
ESOL Class: esol_class Very soluble
Ali Log S -1.60
Ali Solubility (mg/ml) 3.84
Ali Solubility (mol/l) 0.02
Ali Class Very 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) -6.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.529
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.76
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