Benzo [1,2,5] thiadiazole, 4-bromo-7-(4-methylpiperazine)
IUPAC name: 4-bromo-7-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CAS Number: 41512-12-3
Class: Diazole
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
CN1CCN(CC1)S(=O)(=O)c1ccc(c2c1nsn2)Br
Physicochemical Properties
| Formula |
C11H13BrN4O2S2 |
| Molecular wieght(g/mol) |
377.28 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
9 |
| Fraction Csp3 |
0.45 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
88.95 |
| TPSA (square Angstrom) |
103.02 |
Lipophilicity
| iLOGP |
2.57 |
| XLOGP3 |
1.44 |
| WLOGP |
1.71 |
| MLOGP |
0.46 |
| Silicos-IT LOGP |
1.59 |
| Consensus LOGP |
1.55 |
Water Solubility
| ESOL |
|
| LogS |
-3.29 |
Solubility(mg/ml) |
1.95E-01 |
Solubility(mol/l) |
5.16E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.21 |
Solubility(mg/ml) |
2.33E-01 |
Solubility(mol/l) |
6.18E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.48 |
Solubility(mg/ml) |
1.23E-01 |
Solubility(mol/l) |
3.27E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.58 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.92 |
