Alternatived Products of [ 30931-67-0 ]
Product Details of [ 30931-67-0 ]
CAS No. : | 30931-67-0 |
MDL No. : | MFCD00010404 |
Formula : |
C18H24N6O6S4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
548.68
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | Ammonium 2,2'-(hydrazine-1,2-diylidene)bis(3-ethyl-2,3-dihydrobenzo[d]thiazole-6-sulfonate) |
Calculated chemistry of [ 30931-67-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
130.88 |
TPSA : |
222.22 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-12.16 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
-3.54 |
Log Po/w (WLOGP) : |
4.9 |
Log Po/w (MLOGP) : |
-5.82 |
Log Po/w (SILICOS-IT) : |
2.78 |
Consensus Log Po/w : |
-0.34 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-1.07 |
Solubility : |
46.3 mg/ml ; 0.0845 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.54 |
Solubility : |
157.0 mg/ml ; 0.286 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-4.6 |
Solubility : |
0.0137 mg/ml ; 0.000025 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.27 |