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Gold disodium thiomalate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Gold disodium thiomalate
IUPAC Name: disodium;gold(1+);2-sulfidobutanedioate
Molecular Formula: C4H3AuNa2O4S
SMILES: C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+]
Inchi: 1S/C4H6O4S.Au.2Na/c5-3(6)1-2(9)4(7)8;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;/q;3*+1/p-3
Inchi Key: VXIHRIQNJCRFQX-UHFFFAOYSA-K
Cas No: 74916-57-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 2
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 6093241
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 76.33
Mass (g/mol) 389.921
Molar Refractivity 6.92
Net Charge
HBD 1
HBA 11
Rt Bonds 0
Rings
TPSA 55.35
Hetero Atoms
Heavy Atoms 4
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 0.60
LogP
iLOGP -91.30
XLOGP3 -6.35
WLOGP -7.47
MLOGP -2.55
ESOL Log S 2.45
ESOL Solubility (mg/ml) 112000
ESOL Solubility (mol/l) 285
ESOL Class: esol_class Highly soluble
Ali Log S 3.34
Ali Solubility (mg/ml) 853000
Ali Solubility (mol/l) 2170
Ali Class Highly soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 13300
Silicos-IT Solubility (mol/l) 33.9
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.20
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.263
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.742
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