Alternatived Products of [ 131419-12-0 ]
Product Details of [ 131419-12-0 ]
CAS No. : | 131419-12-0 |
MDL No. : | N/A |
Formula : |
C12H9NaO2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZCOLEKULGWLSNN-UHFFFAOYSA-M |
M.W : | 240.25 g/mol |
Pubchem ID : | 23671742 |
Synonyms : |
|
Calculated chemistry of [ 131419-12-0 ]
Physicochemical Properties
Num. heavy atoms : |
16 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
59.2 |
TPSA : |
59.34 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.82 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-11.68 |
Log Po/w (XLOGP3) : |
2.74 |
Log Po/w (WLOGP) : |
3.46 |
Log Po/w (MLOGP) : |
2.88 |
Log Po/w (SILICOS-IT) : |
1.78 |
Consensus Log Po/w : |
-0.17 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.48 |
Solubility : |
0.0798 mg/ml ; 0.000332 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.64 |
Solubility : |
0.055 mg/ml ; 0.000229 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.36 |
Solubility : |
0.0104 mg/ml ; 0.0000433 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.59 |
Safety of [ 131419-12-0 ]