Compound information
- Natural Products
- ZC2938581
- Molecular Formula
- C19H19ClF3N3O2
- Molecular Weight
- 413.111789188 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H19ClF3N3O2/c1-13-2-3-14(20)12-17(13)25-8-10-26(11-9-25)18(27)24-15-4-6-16(7-5-15)28-19(21,22)23/h2-7,12H,8-11H2,1H3,(H,24,27)
- InChI Key
- CCPSUXJAHIPNNZ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
- Source
- ZINC000002571170
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | 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 | 5.351 |
| LogS | -6.419 | LogD | 4.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.786 | Pgp substrate | 0.965 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.983 | Caco-2 | -4.944 |
| MDCK | -4.818 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.22 |
| VD | 1.997 | Fu | 2.267 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.243 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.816 | CYP2C19 substrate | 0.957 |
| CYP2C8 substrate | 0.878 | CYP2C9 inhibitor | 0.845 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.198 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.996 |
| CYP3A4 inhibitor | 0.197 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.192 | CL | 6.673 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.992 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.106 |
| FDAMDD | 0.673 | Skin Sensitization | 0.841 |
| Carcinogenicity | 0.91 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.587 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.751 | IGC50 | 4.26 |
| LC50FM | 0.069 | LC50DM | -1.152 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.549 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.812 | NR-Aromatase | 0.911 |
| NR-ER | 0.633 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.405 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.55 | SR-HSE | 0.148 |
| SR-MMP | 0.277 | SR-p53 | 0.765 |
Similar covalent drugs
No similar covalent drugs found for this compound.