Compound information
- Natural Products
- ZC1413900
- Molecular Formula
- C16H16F3N5O2
- Molecular Weight
- 367.125609412 g/mol
- Structure
-
- IUPAC Name
- 4-pyrazin-2-yl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C16H16F3N5O2/c17-16(18,19)26-13-4-2-1-3-12(13)22-15(25)24-9-7-23(8-10-24)14-11-20-5-6-21-14/h1-6,11H,7-10H2,(H,22,25)
- InChI Key
- QGULTGMWXZEUKJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1OC(F)(F)F)N1CCN(c2cnccn2)CC1
- Source
- ZINC000040104275
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 | 3.543 |
| LogS | -3.699 | LogD | 3.184 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.904 |
| HIA | 0.959 | F20 % | 0.99 |
| F30 % | 0.975 | Caco-2 | -4.66 |
| MDCK | -4.601 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.06 | PPB | 83.66 |
| VD | 0.954 | Fu | 1.571 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.588 | CYP2B6 substrate | 0.765 |
| CYP2C19 inhibitor | 0.702 | CYP2C19 substrate | 0.91 |
| CYP2C8 substrate | 0.708 | CYP2C9 inhibitor | 0.936 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.344 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.444 | CL | 6.825 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.48 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.621 |
| FDAMDD | 0.687 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.128 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.925 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.725 | IGC50 | 2.201 |
| LC50FM | -3.233 | LC50DM | -5.927 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.793 | NR-Aromatase | 0.242 |
| NR-ER | 0.464 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.194 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.56 | SR-HSE | 0.17 |
| SR-MMP | 0.019 | SR-p53 | 0.644 |
Similar covalent drugs
No similar covalent drugs found for this compound.