Alternatived Products of [ 56001-37-7 ]
Product Details of [ 56001-37-7 ]
CAS No. : | 56001-37-7 |
MDL No. : | MFCD00083629 |
Formula : |
C10H14N5Na2O14P3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
567.14
|
Pubchem ID : | - |
Synonyms : |
5'-GTP disodium salt;Guanosine 5′-triphosphate (sodium salt hydrate);GTP
|
Calculated chemistry of [ 56001-37-7 ]
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
16.0 |
Num. H-bond donors : |
6.0 |
Molar Refractivity : |
95.17 |
TPSA : |
334.19 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) : |
-13.83 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-30.0 |
Log Po/w (XLOGP3) : |
-5.73 |
Log Po/w (WLOGP) : |
-1.78 |
Log Po/w (MLOGP) : |
-5.59 |
Log Po/w (SILICOS-IT) : |
-5.49 |
Consensus Log Po/w : |
-9.72 |
Druglikeness
Lipinski : |
3.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
4.0 |
Bioavailability Score : |
0.11 |
Water Solubility
Log S (ESOL) : |
0.59 |
Solubility : |
2180.0 mg/ml ; 3.85 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
-0.62 |
Solubility : |
135.0 mg/ml ; 0.238 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
3.16 |
Solubility : |
816000.0 mg/ml ; 1440.0 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.13 |