Alternatived Products of [ 198470-85-8 ]
Product Details of [ 198470-85-8 ]
CAS No. : | 198470-85-8 |
MDL No. : | MFCD04972608 |
Formula : |
C19H17N2NaO4S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HQPVVKXJNZEAFW-UHFFFAOYSA-M |
M.W : |
392.40
|
Pubchem ID : | 15895902 |
Synonyms : |
SC 69124A;Parecoxib (sodium salt);SC-69124 Sodium
|
Calculated chemistry of [ 198470-85-8 ]
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.16 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
98.61 |
TPSA : |
85.62 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.37 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-9.38 |
Log Po/w (XLOGP3) : |
3.27 |
Log Po/w (WLOGP) : |
5.4 |
Log Po/w (MLOGP) : |
2.56 |
Log Po/w (SILICOS-IT) : |
3.24 |
Consensus Log Po/w : |
1.02 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.4 |
Solubility : |
0.0155 mg/ml ; 0.0000395 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.74 |
Solubility : |
0.0071 mg/ml ; 0.0000181 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.32 |
Solubility : |
0.0000187 mg/ml ; 0.0000000475 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.4 |
Safety of [ 198470-85-8 ]