Compound information
- Natural Products
- ZC1955043
- Molecular Formula
- C18H17F3N4O2
- Molecular Weight
- 378.130360444 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17F3N4O2/c19-18(20,21)14-4-1-3-13(11-14)16(26)24-7-9-25(10-8-24)17(27)23-15-5-2-6-22-12-15/h1-6,11-12H,7-10H2,(H,23,27)
- InChI Key
- DQRNROOIYDXUKM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
- Source
- ZINC000047565388
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 2.079 |
| LogS | -2.771 | LogD | 2.522 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.608 | Pgp substrate | 0.876 |
| HIA | 0.966 | F20 % | 0.906 |
| F30 % | 0.745 | Caco-2 | -4.866 |
| MDCK | -4.884 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 80.383 |
| VD | 0.972 | Fu | 1.457 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.356 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.637 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.925 |
| CYP2C9 substrate | 0.734 | CYP2D6 inhibitor | 0.21 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.913 |
| CYP3A4 inhibitor | 0.544 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.424 | CL | 2.052 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.378 | Hepatotoxicity | 0.899 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.699 |
| FDAMDD | 0.74 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.335 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.438 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.562 | IGC50 | 2.671 |
| LC50FM | -9.404 | LC50DM | -4.877 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.484 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.748 | NR-Aromatase | 0.074 |
| NR-ER | 0.585 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.215 | SR-ARE | 0.823 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.119 |
| SR-MMP | 0.042 | SR-p53 | 0.243 |
Similar covalent drugs
No similar covalent drugs found for this compound.