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Sodium mercaptopyruvate

Odors

Receptor Interaction

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

General Information

Common Name: Sodium mercaptopyruvate
IUPAC Name: sodium;2-oxo-3-sulfanylpropanoate
Molecular Formula: C15H26O4
SMILES: C(C(=O)C(=O)[O-])S.[Na+]
Inchi: 1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1/p-1
Inchi Key: CODUSAVZTZYYDD-UHFFFAOYSA-M
Cas No: 10255-67-1

Functional Group

Esters
Thioesters

Drug Likeness

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

Cross References

PubChem: 23673663
Zinc: ZINC3869277 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 270.36
Mass (g/mol) 141.97
Molar Refractivity 75.16
Net Charge -1
HBD 1
HBA 4
Rt Bonds 7
Rings
TPSA 63.60
Hetero Atoms 4
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) 200.00 
Boiling Point (°C@760.00mm Hg) 227.00 to 228.00
Vapor Pressure (mmHg@25.00 °C) 0.028
Vapor Density (Air =1)
Fraction Csp3 0.87
LogP -0.43
iLOGP 2.61
XLOGP3 3.79
WLOGP 3.25
MLOGP 2.53
ESOL Log S -3.44
ESOL Solubility (mg/ml) 0.098
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.82
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.34
Silicos-IT Solubility (mg/ml) 1.22
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) -5.26
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.046
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.515
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