Compound information
- Natural Products
- ZC1422044
- Molecular Formula
- C16H16F3N5O2
- Molecular Weight
- 367.125609412 g/mol
- Structure
-
- IUPAC Name
- 4-pyrimidin-2-yl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C16H16F3N5O2/c17-16(18,19)26-13-5-2-1-4-12(13)22-15(25)24-10-8-23(9-11-24)14-20-6-3-7-21-14/h1-7H,8-11H2,(H,22,25)
- InChI Key
- QMWLEJPBSFGAHT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1OC(F)(F)F)N1CCN(c2ncccn2)CC1
- Source
- ZINC000040104293
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 3.359 |
| LogS | -3.765 | LogD | 3.247 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.97 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.595 |
| MDCK | -4.579 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.116 | PPB | 83.446 |
| VD | 0.888 | Fu | 1.315 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.808 | CYP1A2 substrate | 0.59 |
| CYP2A6 substrate | 0.512 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.484 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.723 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.906 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.413 | CL | 5.598 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.208 | Hepatotoxicity | 0.95 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.52 |
| FDAMDD | 0.458 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.135 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.54 | IGC50 | 2.255 |
| LC50FM | 0.339 | LC50DM | -2.929 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.748 | NR-Aromatase | 0.294 |
| NR-ER | 0.421 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.218 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.125 |
| SR-MMP | 0.018 | SR-p53 | 0.579 |
Similar covalent drugs
No similar covalent drugs found for this compound.