Alternatived Products of [ 92921-24-9 ]
Product Details of [ 92921-24-9 ]
CAS No. : | 92921-24-9 |
MDL No. : | MFCD00054978 |
Formula : |
C16H17N2NaO9S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VUFNRPJNRFOTGK-UHFFFAOYSA-M |
M.W : |
436.37
|
Pubchem ID : | 4618794 |
Synonyms : |
|
Calculated chemistry of [ 92921-24-9 ]
Physicochemical Properties
Num. heavy atoms : |
29 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.56 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
9.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
96.6 |
TPSA : |
166.64 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) : |
-9.33 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-12.13 |
Log Po/w (XLOGP3) : |
-0.52 |
Log Po/w (WLOGP) : |
-0.83 |
Log Po/w (MLOGP) : |
-0.03 |
Log Po/w (SILICOS-IT) : |
-1.58 |
Consensus Log Po/w : |
-3.02 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.82 |
Solubility : |
6.58 mg/ml ; 0.0151 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-2.51 |
Solubility : |
1.35 mg/ml ; 0.00308 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-0.19 |
Solubility : |
283.0 mg/ml ; 0.649 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.74 |