Alternatived Products of [ 2089325-75-5 ]
Product Details of [ 2089325-75-5 ]
CAS No. : | 2089325-75-5 |
MDL No. : | N/A |
Formula : |
C8H4BrNO2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DTHRRQRNJLZQJK-UHFFFAOYSA-N |
M.W : |
258.09
|
Pubchem ID : | 121231814 |
Synonyms : |
|
Calculated chemistry of [ 2089325-75-5 ]
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
54.28 |
TPSA : |
78.43 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.92 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.55 |
Log Po/w (XLOGP3) : |
2.75 |
Log Po/w (WLOGP) : |
2.76 |
Log Po/w (MLOGP) : |
1.5 |
Log Po/w (SILICOS-IT) : |
3.16 |
Consensus Log Po/w : |
2.34 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-3.62 |
Solubility : |
0.0621 mg/ml ; 0.00024 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.05 |
Solubility : |
0.0229 mg/ml ; 0.0000887 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-3.2 |
Solubility : |
0.163 mg/ml ; 0.000632 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.48 |
Safety of [ 2089325-75-5 ]