Compound information
- Natural Products
- ZC1824643
- Molecular Formula
- C15H16F3N5OS
- Molecular Weight
- 371.102765792 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16F3N5OS/c1-10-4-2-3-5-11(10)19-13(24)22-6-8-23(9-7-22)14-21-20-12(25-14)15(16,17)18/h2-5H,6-9H2,1H3,(H,19,24)
- InChI Key
- SHVBZRMIYGVQOC-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
- Source
- ZINC000186500612
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 3.252 |
| LogS | -4.589 | LogD | 3.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.976 | Caco-2 | -4.514 |
| MDCK | -4.512 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.158 | PPB | 93.461 |
| VD | 0.81 | Fu | 1.972 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.641 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.526 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.792 | CYP2C19 substrate | 0.831 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.685 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.495 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 3.359 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.926 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.578 |
| FDAMDD | 0.758 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.853 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.762 | IGC50 | 2.823 |
| LC50FM | -0.443 | LC50DM | -2.646 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.678 | NR-Aromatase | 0.039 |
| NR-ER | 0.451 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.467 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.483 | SR-HSE | 0.069 |
| SR-MMP | 0.024 | SR-p53 | 0.355 |
Similar covalent drugs
No similar covalent drugs found for this compound.