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

S-Furfuryl thioacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: S-Furfuryl thioacetate
IUPAC Name: S-(furan-2-ylmethyl) ethanethioate
Molecular Formula: C7H8O2S
SMILES: CC(=O)SCC1=CC=CO1
Inchi: 1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
Inchi Key: LQOUTUIIYXYBQW-UHFFFAOYSA-N
Cas No: 13678-68-7

Functional Group

Aldehydes
Esters
Furan
Thioesters

Drug Likeness

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

Cross References

PubChem: 61660
Zinc: ZINC409294
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.20
Mass (g/mol) 156.025
Molar Refractivity 41.08
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 55.51
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 90.00 to 92.00 @ 12.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.203
Vapor Density (Air =1) 5.3
Fraction Csp3 0.29
LogP 2.059
iLOGP 1.97
XLOGP3 1.25
WLOGP 1.91
MLOGP 0.17
ESOL Log S -1.77
ESOL Solubility (mg/ml) 2.67
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -2.01
Ali Solubility (mg/ml) 1.51
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.45
Silicos-IT Solubility (mg/ml) 0.56
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) -6.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.657
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.756
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