Compound information
- Natural Products
- ZC1409147
- Molecular Formula
- C16H16F3N5O2
- Molecular Weight
- 367.125609412 g/mol
- Structure
-
- IUPAC Name
- 4-pyrimidin-2-yl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C16H16F3N5O2/c17-16(18,19)26-13-4-2-12(3-5-13)22-15(25)24-10-8-23(9-11-24)14-20-6-1-7-21-14/h1-7H,8-11H2,(H,22,25)
- InChI Key
- MISZCMSCJIFECL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncccn2)CC1
- Source
- ZINC000001035135
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 | 3.337 |
| LogS | -3.825 | LogD | 3.184 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.867 |
| HIA | 0.97 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.766 |
| MDCK | -4.632 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 85.898 |
| VD | 1.043 | Fu | 1.391 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.927 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.497 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.487 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.745 | CYP2C9 inhibitor | 0.863 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.923 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.391 | CL | 6.118 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.77 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.334 |
| FDAMDD | 0.559 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.552 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.942 | IGC50 | 2.678 |
| LC50FM | -2.959 | LC50DM | -4.541 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.392 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.695 | NR-Aromatase | 0.443 |
| NR-ER | 0.648 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.546 | SR-HSE | 0.102 |
| SR-MMP | 0.027 | SR-p53 | 0.679 |
Similar covalent drugs
No similar covalent drugs found for this compound.