Compound information
- Natural Products
- ZC2610820
- Molecular Formula
- C18H17F4N3O2
- Molecular Weight
- 383.125689664 g/mol
- Structure
-
- IUPAC Name
- 4-(2-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17F4N3O2/c19-15-3-1-2-4-16(15)24-9-11-25(12-10-24)17(26)23-13-5-7-14(8-6-13)27-18(20,21)22/h1-8H,9-12H2,(H,23,26)
- InChI Key
- JDJPUHASHBVFMF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1
- Source
- ZINC000002571125
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.568 |
| LogS | -5.796 | LogD | 4.233 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.298 | Pgp substrate | 0.904 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.975 | Caco-2 | -4.92 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 96.55 |
| VD | 1.404 | Fu | 1.974 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.119 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.833 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.839 | CYP2C9 inhibitor | 0.928 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.284 | CL | 8.373 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.993 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.171 |
| FDAMDD | 0.794 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.634 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.409 | IGC50 | 3.866 |
| LC50FM | -1.656 | LC50DM | -3.593 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.594 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.762 | NR-Aromatase | 0.811 |
| NR-ER | 0.663 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.323 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.132 |
| SR-MMP | 0.219 | SR-p53 | 0.692 |
Similar covalent drugs
No similar covalent drugs found for this compound.