Compound information
- Natural Products
- ZC1847795
- Molecular Formula
- C14H13F4N5OS
- Molecular Weight
- 375.077693916 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C14H13F4N5OS/c15-9-1-3-10(4-2-9)19-12(24)22-5-7-23(8-6-22)13-21-20-11(25-13)14(16,17)18/h1-4H,5-8H2,(H,19,24)
- InChI Key
- JCCHEWJIDPCTTI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
- Source
- ZINC000186497730
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 | 3.26 |
| LogS | -4.568 | LogD | 3.494 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.08 | Pgp substrate | 0.002 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.648 |
| MDCK | -4.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.104 | PPB | 94.439 |
| VD | 1.301 | Fu | 1.815 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.662 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.515 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.891 | CYP2C19 substrate | 0.84 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.913 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.503 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.184 | CL | 3.797 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.066 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.546 |
| FDAMDD | 0.768 | Skin Sensitization | 0.925 |
| Carcinogenicity | 0.873 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.839 | IGC50 | 3.095 |
| LC50FM | -6.82 | LC50DM | -3.222 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.387 | NR-AR-LBD | 0.277 |
| NR-AhR | 0.675 | NR-Aromatase | 0.068 |
| NR-ER | 0.511 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.586 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.512 | SR-HSE | 0.065 |
| SR-MMP | 0.093 | SR-p53 | 0.643 |
Similar covalent drugs
No similar covalent drugs found for this compound.