Alternatived Products of [ 6042-32-6 ]
Product Details of [ 6042-32-6 ]
CAS No. : | 6042-32-6 |
MDL No. : | MFCD00036746 |
Formula : |
C26H44NNaO5S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
505.69
|
Pubchem ID : | - |
Synonyms : |
Taurolithocholic Acid (sodium salt);TLCA;Sodium taurolithocholate;NSC 681057
|
Calculated chemistry of [ 6042-32-6 ]
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.96 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
132.82 |
TPSA : |
112.08 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) : |
-7.22 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-7.97 |
Log Po/w (XLOGP3) : |
3.06 |
Log Po/w (WLOGP) : |
5.51 |
Log Po/w (MLOGP) : |
3.66 |
Log Po/w (SILICOS-IT) : |
3.2 |
Consensus Log Po/w : |
1.49 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-4.38 |
Solubility : |
0.0211 mg/ml ; 0.0000416 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.08 |
Solubility : |
0.00421 mg/ml ; 0.00000831 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.63 |
Solubility : |
0.0118 mg/ml ; 0.0000232 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.74 |