Compound information
- Natural Products
- ZC1458122
- Molecular Formula
- C16H21N5OS2
- Molecular Weight
- 363.118752292 g/mol
- Structure
-
- IUPAC Name
- N-(2,1,3-benzothiadiazol-4-yl)-4-thiomorpholino-piperidine-1-carboxamide
- InChI
- InChI=1S/C16H21N5OS2/c22-16(17-13-2-1-3-14-15(13)19-24-18-14)21-6-4-12(5-7-21)20-8-10-23-11-9-20/h1-3,12H,4-11H2,(H,17,22)
- InChI Key
- PNUPDCLHQZWECU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc2nsnc12)N1CCC(N2CCSCC2)CC1
- Source
- ZINC000096142276
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.736 |
| LogS | -3.984 | LogD | 2.807 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.084 |
| HIA | 0.95 | F20 % | 0.975 |
| F30 % | 0.417 | Caco-2 | -4.922 |
| MDCK | -5.297 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.248 | PPB | 62.621 |
| VD | 1.126 | Fu | 0.344 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.297 | CYP1A2 substrate | 0.535 |
| CYP2A6 substrate | 0.361 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.341 | CYP2C19 substrate | 0.444 |
| CYP2C8 substrate | 0.487 | CYP2C9 inhibitor | 0.053 |
| CYP2C9 substrate | 0.116 | CYP2D6 inhibitor | 0.298 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.203 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.632 | CL | 6.115 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.422 | Hepatotoxicity | 0.211 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.325 |
| FDAMDD | 0.799 | Skin Sensitization | 0.635 |
| Carcinogenicity | 0.841 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.529 | IGC50 | 2.682 |
| LC50FM | -11.785 | LC50DM | -7.82 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.313 | NR-AR-LBD | 0.405 |
| NR-AhR | 0.786 | NR-Aromatase | 0.021 |
| NR-ER | 0.346 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.226 | SR-ARE | 0.633 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.206 |
| SR-MMP | 0.012 | SR-p53 | 0.163 |
Similar covalent drugs
No similar covalent drugs found for this compound.