Alternatived Products of [ 116355-16-9 ]
Product Details of [ 116355-16-9 ]
CAS No. : | 116355-16-9 |
MDL No. : | MFCD07772808 |
Formula : |
C8H6N2O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VDWYLKPRUHCLAW-UHFFFAOYSA-N |
M.W : |
146.15
|
Pubchem ID : | 7164582 |
Synonyms : |
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Calculated chemistry of [ 116355-16-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
40.58 |
TPSA : |
34.37 ?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) : |
-6.33 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.37 |
Log Po/w (XLOGP3) : |
1.22 |
Log Po/w (WLOGP) : |
1.15 |
Log Po/w (MLOGP) : |
0.09 |
Log Po/w (SILICOS-IT) : |
1.09 |
Consensus Log Po/w : |
0.98 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.05 |
Solubility : |
1.29 mg/ml ; 0.00883 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.54 |
Solubility : |
4.22 mg/ml ; 0.0289 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-2.01 |
Solubility : |
1.42 mg/ml ; 0.00973 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.28 |
Safety of [ 116355-16-9 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P261-P280 |
UN#: | N/A |
Hazard Statements: | H317 |
Packing Group: | N/A |
GHS Pictogram: |
|