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Ethyl thioglycolate

Odors

Receptor Interaction

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

General Information

Common Name: Ethyl thioglycolate
IUPAC Name: ethyl 2-sulfanylacetate
Molecular Formula: C4H8O2S
SMILES: CCOC(=O)CS
Inchi: 1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3
Inchi Key: PVBRSNZAOAJRKO-UHFFFAOYSA-N
Cas No: 623-51-8

Functional Group

Esters
Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 12185
Zinc: ZINC3860449
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.17
Mass (g/mol) 120.025
Molar Refractivity 30.56
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 65.10
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 156.00 to 157.00
Vapor Pressure (mmHg@25.00 °C) 2.703
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 0.479
iLOGP 1.65
XLOGP3 0.80
WLOGP 0.48
MLOGP 0.49
ESOL Log S -0.89
ESOL Solubility (mg/ml) 15.4
ESOL Solubility (mol/l) 0.129
ESOL Class: esol_class Very soluble
Ali Log S -1.75
Ali Solubility (mg/ml) 2.14
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.83
Silicos-IT Solubility (mg/ml) 17.9
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.18
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.513
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