Alternatived Products of [ 146877-92-1 ]
Product Details of [ 146877-92-1 ]
CAS No. : | 146877-92-1 |
MDL No. : | N/A |
Formula : |
C10H14N5Na2O8P
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HDDUZEKWRALMDG-MSQVLRTGSA-L |
M.W : |
409.20
|
Pubchem ID : | 23618328 |
Synonyms : |
|
Calculated chemistry of [ 146877-92-1 ]
Physicochemical Properties
Num. heavy atoms : |
26 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
11.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
73.57 |
TPSA : |
210.77 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) : |
-11.63 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-34.92 |
Log Po/w (XLOGP3) : |
-3.99 |
Log Po/w (WLOGP) : |
-1.37 |
Log Po/w (MLOGP) : |
-3.81 |
Log Po/w (SILICOS-IT) : |
-3.53 |
Consensus Log Po/w : |
-9.52 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
0.14 |
Solubility : |
571.0 mg/ml ; 1.39 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
0.16 |
Solubility : |
596.0 mg/ml ; 1.46 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
1.26 |
Solubility : |
7520.0 mg/ml ; 18.4 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.46 |
Safety of [ 146877-92-1 ]