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Aurothiomalate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Aurothiomalate
IUPAC Name: 1,4-dihydroxy-1,4-dioxobutane-2-thiolate;gold(1+)
Molecular Formula: C4H5AuO4S
SMILES: C(C(C(=O)O)[S-])C(=O)O.[Au+]
Inchi: 1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1
Inchi Key: XJHSMFDIQHVMCY-UHFFFAOYSA-M
Cas No: 33796-26-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 422786
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 346.11
Mass (g/mol) 345.957
Molar Refractivity 31.19
Net Charge
HBD 2
HBA 4
Rt Bonds 3
Rings
TPSA 74.60
Hetero Atoms
Heavy Atoms 10
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 -0.54
MLOGP -0.54
ESOL Log S -1.56
ESOL Solubility (mg/ml) 9.51
ESOL Solubility (mol/l) 0.028
ESOL Class: esol_class Very soluble
Ali Log S -0.74
Ali Solubility (mg/ml) 62.4
Ali Solubility (mol/l) 0.18
Ali Class Very soluble
Silicos-IT LogSw 0.83
Silicos-IT Solubility (mg/ml) 2320
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) -8.67
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.087
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.998
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