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Furfuryl methyl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Furfuryl methyl sulfide
IUPAC Name: 2-(methylsulfanylmethyl)furan
Molecular Formula: C10H22O
SMILES: CSCC1=CC=CO1
Inchi: 1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3
Inchi Key: SKSFHXVDHVKIBN-UHFFFAOYSA-N
Cas No: 1438-91-1

Functional Group

Furan
Sulfides

Drug Likeness

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

Cross References

PubChem: 518937
Zinc: ZINC409334
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.28
Mass (g/mol) 128.03
Molar Refractivity 51.35
Net Charge
HBD 1
HBA 1
Rt Bonds 7
Rings 1
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 64.00 to 65.00 @ 15.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1.581
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.143
iLOGP 3.03
XLOGP3 3.86
WLOGP 3.12
MLOGP 2.84
ESOL Log S -2.79
ESOL Solubility (mg/ml) 0.256
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.98
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.95
Silicos-IT Solubility (mg/ml) 0.18
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) -4.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.787
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.788
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
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