Alternatived Products of [ 285986-31-4 ]
Product Details of [ 285986-31-4 ]
CAS No. : | 285986-31-4 |
MDL No. : | MFCD00124694 |
Formula : |
C16H11N3O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
293.28
|
Pubchem ID : | - |
Synonyms : |
STAT5 Inhibitor;Signal Transducers and Activators of Transcription 5;MDK-6314
|
Chemical Name : | N'-((4-Oxo-4H-chromen-3-yl)methylene)nicotinohydrazide |
Calculated chemistry of [ 285986-31-4 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
16 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
81.45 |
TPSA : |
84.56 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.96 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.13 |
Log Po/w (XLOGP3) : |
1.59 |
Log Po/w (WLOGP) : |
1.95 |
Log Po/w (MLOGP) : |
0.49 |
Log Po/w (SILICOS-IT) : |
2.91 |
Consensus Log Po/w : |
1.81 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.93 |
Solubility : |
0.341 mg/ml ; 0.00116 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.98 |
Solubility : |
0.309 mg/ml ; 0.00105 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.84 |
Solubility : |
0.000422 mg/ml ; 0.00000144 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.94 |
Safety of [ 285986-31-4 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|