Alternatived Products of [ 1395084-25-9 ]
Product Details of [ 1395084-25-9 ]
CAS No. : | 1395084-25-9 |
MDL No. : | MFCD27992062 |
Formula : |
C18H17N5O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DZTGIRNXWSZBIM-UHFFFAOYSA-N |
M.W : |
383.42
|
Pubchem ID : | 135566899 |
Synonyms : |
|
Chemical Name : | (E)-4-((2-Amino-4-hydroxy-5-methylphenyl)diazenyl)-N-(pyridin-2-yl)benzenesulfonamide |
Calculated chemistry of [ 1395084-25-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.06 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
103.36 |
TPSA : |
138.41 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.64 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.75 |
Log Po/w (XLOGP3) : |
2.81 |
Log Po/w (WLOGP) : |
4.79 |
Log Po/w (MLOGP) : |
0.83 |
Log Po/w (SILICOS-IT) : |
2.02 |
Consensus Log Po/w : |
2.44 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.15 |
Solubility : |
0.0271 mg/ml ; 0.0000707 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.37 |
Solubility : |
0.00162 mg/ml ; 0.00000423 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.52 |
Solubility : |
0.000115 mg/ml ; 0.000000301 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.22 |
Safety of [ 1395084-25-9 ]