Compound information
- Natural Products
- ZC205373
- Molecular Formula
- C12H15N5O3S2
- Molecular Weight
- 341.06163134 g/mol
- Structure
-
- IUPAC Name
- N-(2,1,3-benzothiadiazol-4-yl)-4-methylsulfonyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C12H15N5O3S2/c1-22(19,20)17-7-5-16(6-8-17)12(18)13-9-3-2-4-10-11(9)15-21-14-10/h2-4H,5-8H2,1H3,(H,13,18)
- InChI Key
- PIVIWPCXFSDIDJ-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)N1CCN(C(=O)Nc2cccc3nsnc23)CC1
- Source
- ZINC000096163232
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 95.5 Å2 | LogP | 1.109 |
| LogS | -2.951 | LogD | 1.152 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.994 |
| HIA | 0.959 | F20 % | 0.955 |
| F30 % | 0.655 | Caco-2 | -5.146 |
| MDCK | -5.04 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.409 | PPB | 54.823 |
| VD | 0.938 | Fu | 0.323 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.844 | CYP1A2 substrate | 0.582 |
| CYP2A6 substrate | 0.342 | CYP2B6 substrate | 0.495 |
| CYP2C19 inhibitor | 0.167 | CYP2C19 substrate | 0.623 |
| CYP2C8 substrate | 0.465 | CYP2C9 inhibitor | 0.089 |
| CYP2C9 substrate | 0.261 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.828 | CYP2E1 substrate | 0.201 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.895 | CL | 6.643 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.564 |
| Mutagenicity | 0.996 | Rat Oral Acute Toxicity | 0.398 |
| FDAMDD | 0.749 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.489 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.628 | IGC50 | 1.917 |
| LC50FM | -7.692 | LC50DM | -6.898 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.431 |
| NR-AhR | 0.335 | NR-Aromatase | 0.024 |
| NR-ER | 0.255 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.27 | SR-ARE | 0.349 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.368 |
| SR-MMP | 0.013 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.