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Furfuryl mercaptan

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Furfuryl mercaptan
IUPAC Name: furan-2-ylmethanethiol
Molecular Formula: C5H6OS
SMILES: C1=COC(=C1)CS
Inchi: 1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
Inchi Key: ZFFTZDQKIXPDAF-UHFFFAOYSA-N
Cas No: 98-02-2

Functional Group

Furan
Thiols

Drug Likeness

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

Cross References

PubChem: 7363
Zinc: ZINC388704
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.17
Mass (g/mol) 114.014
Molar Refractivity 31.60
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 51.94
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 154.00 to 155.00
Vapor Pressure (mmHg@25.00 °C) 3.98
Vapor Density (Air =1) 3.9
Fraction Csp3 0.20
LogP 1.709
iLOGP 1.61
XLOGP3 1.25
WLOGP 1.56
MLOGP 0.46
ESOL Log S -1.80
ESOL Solubility (mg/ml) 1.82
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -1.94
Ali Solubility (mg/ml) 1.31
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.07
Silicos-IT Solubility (mg/ml) 0.97
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.426
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.678
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