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2-Methyl-3-furanthiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methyl-3-furanthiol
IUPAC Name: 2-methylfuran-3-thiol
Molecular Formula: C7H10N2
SMILES: CC1=C(C=CO1)S
Inchi: 1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
Inchi Key: RUYNUXHHUVUINQ-UHFFFAOYSA-N
Cas No: 28588-74-1

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 34286
Zinc: ZINC100013729
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.17
Mass (g/mol) 114.014
Molar Refractivity 36.61
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 57.00 to 60.00 @ 44.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 5.782
Vapor Density (Air =1) 3.9
Fraction Csp3 0.43
LogP 1.877
iLOGP 1.63
XLOGP3 0.97
WLOGP 1.60
MLOGP 0.22
ESOL Log S -1.64
ESOL Solubility (mg/ml) 2.83
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -1.10
Ali Solubility (mg/ml) 9.72
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -2.43
Silicos-IT Solubility (mg/ml) 0.46
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) -6.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.706
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.054
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