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Furfuryl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Furfuryl acetate
IUPAC Name: furan-2-ylmethyl acetate
Molecular Formula: C7H8O3
SMILES: CC(=O)OCC1=CC=CO1
Inchi: 1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
Inchi Key: CKOYRRWBOKMNRG-UHFFFAOYSA-N
Cas No: 623-17-6

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 12170
Zinc: ZINC388413
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.14
Mass (g/mol) 140.047
Molar Refractivity 34.57
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 175.00 to 177.00
Vapor Pressure (mmHg@25.00 °C) 1.063
Vapor Density (Air =1) 4.8
Fraction Csp3 0.29
LogP 1.343
iLOGP 1.99
XLOGP3 0.71
WLOGP 1.19
MLOGP 0.10
ESOL Log S -1.33
ESOL Solubility (mg/ml) 6.58
ESOL Solubility (mol/l) 0.047
ESOL Class: esol_class Very soluble
Ali Log S -1.12
Ali Solubility (mg/ml) 10.7
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -2.06
Silicos-IT Solubility (mg/ml) 1.21
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) -6.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.489
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.814
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