Compound information
- Natural Products
- ZC2590131
- Molecular Formula
- C19H20F3N3O
- Molecular Weight
- 363.15584692 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20F3N3O/c20-19(21,22)16-7-4-8-17(13-16)23-18(26)25-11-9-24(10-12-25)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,23,26)
- InChI Key
- KKBKMWMJZQXJFX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019597537
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.751 |
| LogS | -4.022 | LogD | 4.27 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.961 | Pgp substrate | 0.977 |
| HIA | 0.967 | F20 % | 0.957 |
| F30 % | 0.956 | Caco-2 | -4.989 |
| MDCK | -4.796 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.668 | PPB | 97.047 |
| VD | 1.907 | Fu | 1.709 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.378 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.969 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.818 |
| CYP2C9 substrate | 0.358 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.802 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.208 | CL | 10.284 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.99 | Hepatotoxicity | 0.721 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.851 |
| FDAMDD | 0.908 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.764 | IGC50 | 3.741 |
| LC50FM | 2.825 | LC50DM | 1.286 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.698 | NR-Aromatase | 0.04 |
| NR-ER | 0.324 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.187 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.396 | SR-HSE | 0.111 |
| SR-MMP | 0.077 | SR-p53 | 0.116 |
Similar covalent drugs
No similar covalent drugs found for this compound.