Alternatived Products of [ 4578-31-8 ]
Product Details of [ 4578-31-8 ]
CAS No. : | 4578-31-8 |
MDL No. : | MFCD00065023 |
Formula : |
C10H12N5Na2O7P
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | QGXLVXZRPRRCRP-IDIVVRGQSA-L |
M.W : |
391.18
|
Pubchem ID : | 20712 |
Synonyms : |
|
Chemical Name : | Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate |
Calculated chemistry of [ 4578-31-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
70.52 |
TPSA : |
201.54 ?2 |
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) : |
-11.19 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-34.08 |
Log Po/w (XLOGP3) : |
-3.52 |
Log Po/w (WLOGP) : |
-1.3 |
Log Po/w (MLOGP) : |
-3.06 |
Log Po/w (SILICOS-IT) : |
-3.53 |
Consensus Log Po/w : |
-9.1 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.05 |
Solubility : |
349.0 mg/ml ; 0.891 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.13 |
Solubility : |
289.0 mg/ml ; 0.74 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
1.26 |
Solubility : |
7180.0 mg/ml ; 18.4 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.35 |