Alternatived Products of [ 20324-87-2 ]
Product Details of [ 20324-87-2 ]
CAS No. : | 20324-87-2 |
MDL No. : | MFCD00068249 |
Formula : |
C21H14N2Na2O9S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | MOUNHKKCIGVIDI-UHFFFAOYSA-L |
M.W : |
548.45
|
Pubchem ID : | 88489 |
Synonyms : |
|
Calculated chemistry of [ 20324-87-2 ]
Physicochemical Properties
Num. heavy atoms : |
36 |
Num. arom. heavy atoms : |
20 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
9.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
120.24 |
TPSA : |
212.75 Ų |
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) : |
-8.39 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-23.73 |
Log Po/w (XLOGP3) : |
1.77 |
Log Po/w (WLOGP) : |
4.64 |
Log Po/w (MLOGP) : |
2.16 |
Log Po/w (SILICOS-IT) : |
-0.34 |
Consensus Log Po/w : |
-3.1 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-4.37 |
Solubility : |
0.0234 mg/ml ; 0.0000426 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.86 |
Solubility : |
0.000765 mg/ml ; 0.00000139 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.68 |
Solubility : |
0.00113 mg/ml ; 0.00000207 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.08 |