Compound information
- Natural Products
- ZC2292821
- Molecular Formula
- C18H18F3N3O3
- Molecular Weight
- 381.130026096 g/mol
- Structure
-
- IUPAC Name
- 4-(4-hydroxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18F3N3O3/c19-18(20,21)27-16-7-1-13(2-8-16)22-17(26)24-11-9-23(10-12-24)14-3-5-15(25)6-4-14/h1-8,25H,9-12H2,(H,22,26)
- InChI Key
- UFZCUXSHBSYMAY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(O)cc2)CC1
- Source
- ZINC000040097123
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 | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 65.04 Å2 | LogP | 3.903 |
| LogS | -4.792 | LogD | 3.833 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.824 |
| HIA | 0.962 | F20 % | 0.982 |
| F30 % | 0.862 | Caco-2 | -5.02 |
| MDCK | -5.125 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.03 | PPB | 85.918 |
| VD | 1.411 | Fu | 1.798 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.071 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.675 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.394 | CYP2C19 substrate | 0.906 |
| CYP2C8 substrate | 0.824 | CYP2C9 inhibitor | 0.492 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.96 |
| CYP3A4 inhibitor | 0.096 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.721 | CL | 10.109 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.983 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.254 |
| FDAMDD | 0.584 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.908 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.785 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.049 | IGC50 | 4.076 |
| LC50FM | -1.952 | LC50DM | -2.546 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.708 | NR-AR-LBD | 0.298 |
| NR-AhR | 0.782 | NR-Aromatase | 0.44 |
| NR-ER | 0.832 | NR-ER-LBD | 0.824 |
| NR-PPAR-gamma | 0.454 | SR-ARE | 0.932 |
| SR-ATAD5 | 0.759 | SR-HSE | 0.35 |
| SR-MMP | 0.911 | SR-p53 | 0.856 |
Similar covalent drugs
No similar covalent drugs found for this compound.