Compound information
- Natural Products
- ZC1844949
- Molecular Formula
- C14H13F4N5OS
- Molecular Weight
- 375.077693916 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C14H13F4N5OS/c15-9-2-1-3-10(8-9)19-12(24)22-4-6-23(7-5-22)13-21-20-11(25-13)14(16,17)18/h1-3,8H,4-7H2,(H,19,24)
- InChI Key
- HOFBLMSQZBCUNW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
- Source
- ZINC000185964949
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 3.302 |
| LogS | -4.6 | LogD | 3.743 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.001 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.68 |
| MDCK | -4.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.208 | PPB | 98.006 |
| VD | 1.319 | Fu | 1.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.606 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.684 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.861 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.327 |
| CYP2D6 substrate | 0.883 | CYP2E1 substrate | 0.617 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.243 | CL | 4.011 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.535 |
| FDAMDD | 0.798 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.93 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.91 | IGC50 | 2.976 |
| LC50FM | -4.191 | LC50DM | -2.221 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.386 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.687 | NR-Aromatase | 0.044 |
| NR-ER | 0.494 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.513 | SR-ARE | 0.839 |
| SR-ATAD5 | 0.493 | SR-HSE | 0.064 |
| SR-MMP | 0.046 | SR-p53 | 0.336 |
Similar covalent drugs
No similar covalent drugs found for this compound.