Alternatived Products of [ 20123-80-2 ]
Product Details of [ 20123-80-2 ]
CAS No. : | 20123-80-2 |
MDL No. : | MFCD00867249 |
Formula : |
C12H10CaO10S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | QGNBTYAQAPLTMX-UHFFFAOYSA-L |
M.W : |
418.41
|
Pubchem ID : | 29963 |
Synonyms : |
|
Chemical Name : | Calcium 2,5-dihydroxybenzenesulfonate |
Calculated chemistry of [ 20123-80-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
76.99 |
TPSA : |
212.08 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.13 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-26.06 |
Log Po/w (XLOGP3) : |
1.02 |
Log Po/w (WLOGP) : |
2.17 |
Log Po/w (MLOGP) : |
-0.08 |
Log Po/w (SILICOS-IT) : |
-0.7 |
Consensus Log Po/w : |
-4.73 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.3 |
Solubility : |
0.21 mg/ml ; 0.000501 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-5.06 |
Solubility : |
0.00362 mg/ml ; 0.00000864 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-0.6 |
Solubility : |
105.0 mg/ml ; 0.251 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.91 |