Potassium antimony tartrate
Common Name: |
Potassium antimony tartrate |
IUPAC Name: |
potassium;antimony(3+);2,3-dihydroxybutanedioate |
Molecular Formula: |
C8H8KO12Sb |
SMILES: |
C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.[K+].[Sb+3] |
Inchi: |
1S/2C4H6O6.K.Sb/c2*5-1(3(7)8)2(6)4(9)10;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;/q;;+1;+3/p-4 |
Inchi Key: |
IIQJBVZYLIIMND-UHFFFAOYSA-J |
Cas No: |
16039-64-8 |
Name |
Value |
Lipinski Violations |
1 |
Ghose Violations |
1 |
Veber Violations |
1 |
Egan Violations |
1 |
Muegge Violations |
3 |
Name |
Value |
Molecular Weight (g/mol) |
457.00 |
Mass (g/mol) |
455.869 |
Molar Refractivity |
46.65 |
Net Charge |
|
HBD |
4 |
HBA |
12 |
Rt Bonds |
6 |
Rings |
|
TPSA |
241.44 |
Hetero Atoms |
|
Heavy Atoms |
22 |
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 |
-3.77 |
WLOGP |
-9.58 |
MLOGP |
-3.92 |
ESOL Log S |
0.10 |
ESOL Solubility (mg/ml) |
572 |
ESOL Solubility (mol/l) |
1.25 |
ESOL Class: esol_class |
Highly soluble |
Ali Log S |
-0.71 |
Ali Solubility (mg/ml) |
89.2 |
Ali Solubility (mol/l) |
0.2 |
Ali Class |
Very soluble |
Silicos-IT LogSw |
2.44 |
Silicos-IT Solubility (mg/ml) |
127000 |
Silicos-IT Solubility (mol/l) |
278 |
Silicos-IT Class |
Soluble |
Name |
Value |
GI Absorption |
Low |
BBB Permeable |
0 |
PgP Substrate |
1 |
Log Kp (cm/s) |
-11.76 |
Bioavailability Score |
0.55 |
Caco2 |
0 |
Human Intestinal Absorption |
0 |
Plasm Protein Binding |
0.452 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
3.429 |
Carcinogenicity (Binary) |
0 |
Carcinogenicity (Trinary) |
Non-required |
Eye Irritation |
0 |
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 |