Compound information
- Natural Products
- ZC1231696
- Molecular Formula
- C13H14ClN5OS
- Molecular Weight
- 323.060758748 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H14ClN5OS/c14-10-3-1-2-4-11(10)16-13(20)19-7-5-18(6-8-19)12-9-15-21-17-12/h1-4,9H,5-8H2,(H,16,20)
- InChI Key
- RDFGNBXEZGMMIZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2cnsn2)CC1
- Source
- ZINC001889149122
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.697 |
| LogS | -3.754 | LogD | 2.849 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.044 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.854 | Caco-2 | -4.563 |
| MDCK | -4.885 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.172 | PPB | 94.73 |
| VD | 0.692 | Fu | 1.082 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.709 | CYP2C19 substrate | 0.643 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.469 |
| CYP2C9 substrate | 0.946 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.531 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.869 | CL | 4.181 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.664 | Hepatotoxicity | 0.741 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.503 |
| FDAMDD | 0.38 | Skin Sensitization | 0.9 |
| Carcinogenicity | 0.948 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.299 | IGC50 | 2.431 |
| LC50FM | -3.73 | LC50DM | -6.02 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.792 | NR-Aromatase | 0.028 |
| NR-ER | 0.58 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.299 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.646 | SR-HSE | 0.088 |
| SR-MMP | 0.013 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.