Alternatived Products of [ 304481-72-9 ]
Product Details of [ 304481-72-9 ]
CAS No. : | 304481-72-9 |
MDL No. : | MFCD00589939 |
Formula : |
C14H11N3O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | OXONIXZPWKJHMW-CHHVJCJISA-N |
M.W : |
317.25
|
Pubchem ID : | 135781546 |
Synonyms : |
|
Chemical Name : | 2,4-Dihydroxy-N'-(2-hydroxy-5-nitrobenzylidene)benzohydrazide |
Calculated chemistry of [ 304481-72-9 ]
Physicochemical Properties
Num. heavy atoms : |
23 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
82.5 |
TPSA : |
147.97 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.2 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.95 |
Log Po/w (XLOGP3) : |
2.87 |
Log Po/w (WLOGP) : |
2.0 |
Log Po/w (MLOGP) : |
0.21 |
Log Po/w (SILICOS-IT) : |
-0.23 |
Consensus Log Po/w : |
1.16 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.67 |
Solubility : |
0.0676 mg/ml ; 0.000213 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-5.64 |
Solubility : |
0.000732 mg/ml ; 0.00000231 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-3.12 |
Solubility : |
0.238 mg/ml ; 0.000752 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.63 |
Safety of [ 304481-72-9 ]