Compound information
- Natural Products
- ZC2614572
- Molecular Formula
- C18H17F4N3O2
- Molecular Weight
- 383.125689664 g/mol
- Structure
-
- IUPAC Name
- 4-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17F4N3O2/c19-13-1-5-15(6-2-13)24-9-11-25(12-10-24)17(26)23-14-3-7-16(8-4-14)27-18(20,21)22/h1-8H,9-12H2,(H,23,26)
- InChI Key
- GHEPDUUNXOYYSJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(F)cc2)CC1
- Source
- ZINC000002582278
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 | 4.475 |
| LogS | -5.705 | LogD | 4.22 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.954 | Pgp substrate | 0.887 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.983 | Caco-2 | -4.95 |
| MDCK | -4.927 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 97.079 |
| VD | 1.604 | Fu | 1.946 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.113 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.666 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.544 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.893 | CYP2C9 inhibitor | 0.702 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.223 | CL | 8.032 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.993 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.194 |
| FDAMDD | 0.663 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.926 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.522 | IGC50 | 3.987 |
| LC50FM | -4.814 | LC50DM | -2.477 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.587 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.777 | NR-Aromatase | 0.788 |
| NR-ER | 0.716 | NR-ER-LBD | 0.473 |
| NR-PPAR-gamma | 0.439 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.655 | SR-HSE | 0.136 |
| SR-MMP | 0.298 | SR-p53 | 0.761 |
Similar covalent drugs
No similar covalent drugs found for this compound.