Monosodium aurothiomalate

Odors

No information available

Receptor Interaction

No receptors available

General Information

Common Name: Monosodium aurothiomalate
IUPAC Name: sodium;gold(1+);4-hydroxy-4-oxo-2-sulfidobutanoate
Molecular Formula: C4H3AuNa2O4S
SMILES: C(C(C(=O)[O-])[S-])C(=O)O.[Na+].[Au+]
Inchi: 1S/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
Inchi Key: LTEMOXGFFHXNNS-UHFFFAOYSA-L
Cas No: 12244-57-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 16760302
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 368.09
Mass (g/mol) 367.939
Molar Refractivity 29.25
Net Charge
HBD 1
HBA 4
Rt Bonds 3
Rings
TPSA 77.43
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP 0.00
XLOGP3 -0.36
WLOGP -1.88
MLOGP -0.54
ESOL Log S -1.70
ESOL Solubility (mg/ml) 7.39
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -0.80
Ali Solubility (mg/ml) 57.8
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw 0.83
Silicos-IT Solubility (mg/ml) 2470
Silicos-IT Solubility (mol/l) 6.71
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.80
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.139
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.464
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