Alternatived Products of [ 165534-43-0 ]
Product Details of [ 165534-43-0 ]
CAS No. : | 165534-43-0 |
MDL No. : | MFCD01236967 |
Formula : |
C11H14N3O5P
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | AJDPNPAGZMZOMN-UHFFFAOYSA-N |
M.W : |
299.22
|
Pubchem ID : | 4293995 |
Synonyms : |
|
Calculated chemistry of [ 165534-43-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
71.5 |
TPSA : |
102.35 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.37 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.96 |
Log Po/w (XLOGP3) : |
1.06 |
Log Po/w (WLOGP) : |
1.4 |
Log Po/w (MLOGP) : |
1.8 |
Log Po/w (SILICOS-IT) : |
0.46 |
Consensus Log Po/w : |
1.54 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.34 |
Solubility : |
1.38 mg/ml ; 0.0046 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.8 |
Solubility : |
0.474 mg/ml ; 0.00158 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.85 |
Solubility : |
0.422 mg/ml ; 0.00141 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.94 |
Safety of [ 165534-43-0 ]