Compound information
- Natural Products
- ZC1405292
- Molecular Formula
- C16H16F3N5O2
- Molecular Weight
- 367.125609412 g/mol
- Structure
-
- IUPAC Name
- 4-pyrazin-2-yl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C16H16F3N5O2/c17-16(18,19)26-13-3-1-12(2-4-13)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
- GRCLPCPVYVGJTF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2cnccn2)CC1
- Source
- ZINC000040097029
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 | 3.532 |
| LogS | -3.825 | LogD | 3.132 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.729 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.962 | Caco-2 | -4.837 |
| MDCK | -4.664 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 81.82 |
| VD | 0.968 | Fu | 1.604 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.771 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.605 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.705 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.94 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.368 | CL | 7.667 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.922 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.505 |
| FDAMDD | 0.726 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.396 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.161 | IGC50 | 2.721 |
| LC50FM | -6.63 | LC50DM | -7.326 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.73 | NR-Aromatase | 0.367 |
| NR-ER | 0.688 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.23 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.64 | SR-HSE | 0.146 |
| SR-MMP | 0.034 | SR-p53 | 0.727 |
Similar covalent drugs
No similar covalent drugs found for this compound.