Alternatived Products of [ 871332-80-8 ]
Product Details of [ 871332-80-8 ]
CAS No. : | 871332-80-8 |
MDL No. : | MFCD08056359 |
Formula : |
C11H13BN2O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | GKGNPJBVECYLOT-UHFFFAOYSA-N |
M.W : |
280.04
|
Pubchem ID : | 44886940 |
Synonyms : |
|
Calculated chemistry of [ 871332-80-8 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
75.49 |
TPSA : |
115.82 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.19 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
-0.26 |
Log Po/w (WLOGP) : |
-1.63 |
Log Po/w (MLOGP) : |
-0.63 |
Log Po/w (SILICOS-IT) : |
-2.96 |
Consensus Log Po/w : |
-1.1 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.37 |
Solubility : |
11.9 mg/ml ; 0.0426 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.71 |
Solubility : |
5.42 mg/ml ; 0.0193 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.8 |
Solubility : |
44.3 mg/ml ; 0.158 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
3.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.49 |
Safety of [ 871332-80-8 ]