Alternatived Products of [ 987-65-5 ]
Product Details of [ 987-65-5 ]
CAS No. : | 987-65-5 |
MDL No. : | MFCD00080339 |
Formula : |
C10H14N5Na2O13P3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
551.14
|
Pubchem ID : | - |
Synonyms : |
Adenosine 5'-triphosphate disodium salt;ATP Disodium;NSC 20268;ATP;5'-ATP;Adenosine 5'-triphosphate (sodium salt);Adenosine 5'-triphosphate;Adenosine-Triphosphate disodium;Disodium adenosine triphosphate
|
Chemical Name : | ((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate, disodium salt |
Calculated chemistry of [ 987-65-5 ]
Physicochemical Properties
Num. heavy atoms : |
33 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
16.0 |
Num. H-bond donors : |
5.0 |
Molar Refractivity : |
92.34 |
TPSA : |
314.22 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) : |
-13.72 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-19.53 |
Log Po/w (XLOGP3) : |
-5.71 |
Log Po/w (WLOGP) : |
-1.07 |
Log Po/w (MLOGP) : |
-5.2 |
Log Po/w (SILICOS-IT) : |
-5.68 |
Consensus Log Po/w : |
-7.44 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.11 |
Water Solubility
Log S (ESOL) : |
0.67 |
Solubility : |
2560.0 mg/ml ; 4.64 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
-0.22 |
Solubility : |
329.0 mg/ml ; 0.596 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
3.05 |
Solubility : |
613000.0 mg/ml ; 1110.0 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.89 |