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

Furfuryl thiopropionate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Furfuryl thiopropionate
IUPAC Name: S-(furan-2-ylmethyl) propanethioate
Molecular Formula: C8H10O2S
SMILES: CCC(=O)SCC1=CC=CO1
Inchi: 1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
Inchi Key: JNVPDFNCAUOOIT-UHFFFAOYSA-N
Cas No: 59020-85-8

Functional Group

Esters
Furan
Thioesters

Drug Likeness

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

Cross References

PubChem: 62143
Zinc: ZINC157016
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.23
Mass (g/mol) 170.04
Molar Refractivity 45.89
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 55.51
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220.00 to 222.00
Vapor Pressure (mmHg@25.00 °C) 0.052
Vapor Density (Air =1) 5.8
Fraction Csp3 0.38
LogP 2.449
iLOGP 2.25
XLOGP3 1.72
WLOGP 2.30
MLOGP 0.51
ESOL Log S -2.05
ESOL Solubility (mg/ml) 1.51
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.50
Ali Solubility (mg/ml) 0.54
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.86
Silicos-IT Solubility (mg/ml) 0.23
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) -6.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.645
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.461
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