Alternatived Products of [ 106850-34-4 ]
Product Details of [ 106850-34-4 ]
CAS No. : | 106850-34-4 |
MDL No. : | MFCD06659603 |
Formula : |
C8H5N3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LRJOKNYELSECDZ-UHFFFAOYSA-N |
M.W : |
143.15
|
Pubchem ID : | 2764471 |
Synonyms : |
|
Calculated chemistry of [ 106850-34-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
39.91 |
TPSA : |
41.09 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.12 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.55 |
Log Po/w (XLOGP3) : |
1.48 |
Log Po/w (WLOGP) : |
1.21 |
Log Po/w (MLOGP) : |
0.09 |
Log Po/w (SILICOS-IT) : |
0.91 |
Consensus Log Po/w : |
1.05 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.27 |
Solubility : |
0.777 mg/ml ; 0.00543 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.95 |
Solubility : |
1.61 mg/ml ; 0.0112 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-2.15 |
Solubility : |
1.02 mg/ml ; 0.00713 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.61 |
Safety of [ 106850-34-4 ]