N-Acetylthioglycine S-ethyl ester

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: high

General Information

Common Name: N-Acetylthioglycine S-ethyl ester
IUPAC Name: S-ethyl 2-acetamidoethanethioate
Molecular Formula: C12H22O
SMILES: CCSC(=O)CNC(=O)C
Inchi: 1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
Inchi Key: LLRORYLEZABTBA-UHFFFAOYSA-N
Cas No: 4396-62-7

Functional Group

Amines
Esters
Thioesters

Drug Likeness

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

Cross References

PubChem: 15553243
Zinc: ZINC104397242
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.30
Mass (g/mol) 161.051
Molar Refractivity 56.51
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 20.23
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 52.00 to 55.00
Boiling Point (°C@760.00mm Hg) 322.22 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.402
iLOGP 2.72
XLOGP3 3.29
WLOGP 3.12
MLOGP 3.02
ESOL Log S -3.04
ESOL Solubility (mg/ml) 0.165
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.39
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.60
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) -5.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.238
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.684
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