Alternatived Products of [ 188480-51-5 ]
Product Details of [ 188480-51-5 ]
CAS No. : | 188480-51-5 |
MDL No. : | MFCD28100707 |
Formula : |
C24H28N2O9S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KVPUAIYIBNDBLI-GNADVCDUSA-N |
M.W : |
520.55
|
Pubchem ID : | 16082414 |
Synonyms : |
|
Chemical Name : | 4-(Hydroxyamino)-N-(2-(naphthalen-2-yloxy)ethyl)-N-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzenesulfonamide |
Calculated chemistry of [ 188480-51-5 ]
Physicochemical Properties
Num. heavy atoms : |
36 |
Num. arom. heavy atoms : |
16 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
6.0 |
Molar Refractivity : |
128.45 |
TPSA : |
177.4 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.52 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.17 |
Log Po/w (XLOGP3) : |
1.35 |
Log Po/w (WLOGP) : |
1.4 |
Log Po/w (MLOGP) : |
-0.85 |
Log Po/w (SILICOS-IT) : |
-1.11 |
Consensus Log Po/w : |
0.39 |
Druglikeness
Lipinski : |
3.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-3.65 |
Solubility : |
0.116 mg/ml ; 0.000222 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.68 |
Solubility : |
0.0109 mg/ml ; 0.000021 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-3.76 |
Solubility : |
0.0911 mg/ml ; 0.000175 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.39 |
Safety of [ 188480-51-5 ]