Ethyl (methylthio)acetate

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: high

General Information

Common Name: Ethyl (methylthio)acetate
IUPAC Name: ethyl 2-methylsulfanylacetate
Molecular Formula: C5H10O2S
SMILES: CCOC(=O)CSC
Inchi: 1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
Inchi Key: MDIAKIHKBBNYHF-UHFFFAOYSA-N
Cas No: 4455-13-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 78199
Zinc: ZINC407006
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.20
Mass (g/mol) 134.04
Molar Refractivity 35.03
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 51.60
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 70.00 to 72.00 @ 12.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1.91
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 0.912
iLOGP 1.94
XLOGP3 1.16
WLOGP 0.91
MLOGP 0.89
ESOL Log S -1.14
ESOL Solubility (mg/ml) 9.75
ESOL Solubility (mol/l) 0.073
ESOL Class: esol_class Very soluble
Ali Log S -1.84
Ali Solubility (mg/ml) 1.95
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.23
Silicos-IT Solubility (mg/ml) 7.88
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.289
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.546
Carcinogenicity (Binary) 1
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