Alternatived Products of [ 394694-98-5 ]
Product Details of [ 394694-98-5 ]
CAS No. : | 394694-98-5 |
MDL No. : | MFCD00813373 |
Formula : |
C12H8FN3O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
293.27
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | 3-Fluoro-N'-((5-nitrothiophen-2-yl)methylene)benzohydrazide |
Calculated chemistry of [ 394694-98-5 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
11 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
74.27 |
TPSA : |
115.52 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.88 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.19 |
Log Po/w (XLOGP3) : |
3.11 |
Log Po/w (WLOGP) : |
3.5 |
Log Po/w (MLOGP) : |
1.29 |
Log Po/w (SILICOS-IT) : |
2.26 |
Consensus Log Po/w : |
2.27 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.69 |
Solubility : |
0.0592 mg/ml ; 0.000202 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-5.2 |
Solubility : |
0.00183 mg/ml ; 0.00000625 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.41 |
Solubility : |
0.0115 mg/ml ; 0.0000391 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.73 |
Safety of [ 394694-98-5 ]