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Ethyl 3-mercaptobutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl 3-mercaptobutyrate
IUPAC Name: ethyl 3-sulfanylbutanoate
Molecular Formula: C6H12O2S
SMILES: CCOC(=O)CC(C)S
Inchi: 1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3
Inchi Key: FPBCNQQYLDBWMH-UHFFFAOYSA-N
Cas No: 156472-94-5

Functional Group

Esters
Thiols

Drug Likeness

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

Cross References

PubChem: 9833996
Zinc: ZINC33975163
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.22
Mass (g/mol) 148.056
Molar Refractivity 40.17
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 65.10
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 188.00 
Vapor Pressure (mmHg@25.00 °C) 0.567
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 1.258
iLOGP 1.79
XLOGP3 1.14
WLOGP 1.26
MLOGP 1.27
ESOL Log S -1.21
ESOL Solubility (mg/ml) 9.07
ESOL Solubility (mol/l) 0.061
ESOL Class: esol_class Very soluble
Ali Log S -2.10
Ali Solubility (mg/ml) 1.17
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.29
Silicos-IT Solubility (mg/ml) 7.57
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.397
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.122
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