Compound information
- Natural Products
- ZC1833345
- Molecular Formula
- C15H16F3N5OS
- Molecular Weight
- 371.102765792 g/mol
- Structure
-
- IUPAC Name
- N-(m-tolyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16F3N5OS/c1-10-3-2-4-11(9-10)19-13(24)22-5-7-23(8-6-22)14-21-20-12(25-14)15(16,17)18/h2-4,9H,5-8H2,1H3,(H,19,24)
- InChI Key
- GGHGDDXKBYQOBM-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
- Source
- ZINC000186500715
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 | 3.499 |
| LogS | -4.712 | LogD | 3.954 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.218 | Pgp substrate | 0.002 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.977 | Caco-2 | -4.656 |
| MDCK | -4.513 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.171 | PPB | 97.498 |
| VD | 0.888 | Fu | 1.952 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.421 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.697 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.982 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.231 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.669 |
| CYP3A4 inhibitor | 0.112 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.352 | CL | 4.05 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.165 | Hepatotoxicity | 0.88 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.542 |
| FDAMDD | 0.74 | Skin Sensitization | 0.948 |
| Carcinogenicity | 0.52 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.858 | IGC50 | 3.203 |
| LC50FM | -0.128 | LC50DM | -2.28 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.731 | NR-Aromatase | 0.041 |
| NR-ER | 0.476 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.454 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.067 |
| SR-MMP | 0.048 | SR-p53 | 0.328 |
Similar covalent drugs
No similar covalent drugs found for this compound.