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Difurfuryl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Difurfuryl sulfide
IUPAC Name: 2-(furan-2-ylmethylsulfanylmethyl)furan
Molecular Formula: C10H10O2S
SMILES: C1=COC(=C1)CSCC2=CC=CO2
Inchi: 1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2
Inchi Key: UYLKDZXJEKFFHJ-UHFFFAOYSA-N
Cas No: 13678-67-6

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 61659
Zinc: ZINC120502
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.25
Mass (g/mol) 194.040151
Molar Refractivity 52.83
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 2
TPSA 51.58
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 10
Melting Point (°C) 29.00 to 32.00
Boiling Point (°C@760.00mm Hg) 130.00 to 131.00 @ 9.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.012
Vapor Density (Air =1) 6.6
Fraction Csp3 0.20
LogP 3.306
iLOGP 2.45
XLOGP3 2.07
WLOGP 3.00
MLOGP 1.00
ESOL Log S -2.65
ESOL Solubility (mg/ml) 0.431
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.78
Ali Solubility (mg/ml) 0.32
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.26
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.484
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.555
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
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