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Gold sodium thiomalate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Gold sodium thiomalate
IUPAC Name: disodium;gold(1+);2-sulfidobutanedioate;hydrate
Molecular Formula: C4H5AuNa2O5S
SMILES: C(C(C(=O)[O-])[S-])C(=O)[O-].O.[Na+].[Na+].[Au+]
Inchi: 1S/C4H6O4S.Au.2Na.H2O/c5-3(6)1-2(9)4(7)8;;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;;1H2/q;3*+1;/p-3
Inchi Key: YLQOAPBVYJCTPW-UHFFFAOYSA-K
Cas No: 39377-38-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 71443
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 408.09
Mass (g/mol) 407.932
Molar Refractivity 30.36
Net Charge
HBD 1
HBA 5
Rt Bonds 3
Rings
TPSA 89.49
Hetero Atoms
Heavy Atoms 13
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 -0.83
WLOGP -3.28
MLOGP -1.37
ESOL Log S -1.65
ESOL Solubility (mg/ml) 9.15
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -0.57
Ali Solubility (mg/ml) 110
Ali Solubility (mol/l) 0.27
Ali Class Very soluble
Silicos-IT LogSw 0.83
Silicos-IT Solubility (mg/ml) 2740
Silicos-IT Solubility (mol/l) 6.71
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.38
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.291
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.816
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