Compound information
- Natural Products
- ZC2624747
- Molecular Formula
- C17H16ClF3N4O
- Molecular Weight
- 384.096473472 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-[5-(trifluoromethyl)-2-pyridyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C17H16ClF3N4O/c18-13-2-4-14(5-3-13)23-16(26)25-9-7-24(8-10-25)15-6-1-12(11-22-15)17(19,20)21/h1-6,11H,7-10H2,(H,23,26)
- InChI Key
- NYHMQEVZICZTDO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
- Source
- ZINC000020665142
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.047 |
| LogS | -5.338 | LogD | 4.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.943 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -4.738 |
| MDCK | -4.555 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 95.438 |
| VD | 1.934 | Fu | 2.172 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.873 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.562 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.925 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.828 | CYP2C9 inhibitor | 0.916 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.116 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.611 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.166 | CL | 5.078 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.936 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.434 |
| FDAMDD | 0.695 | Skin Sensitization | 0.573 |
| Carcinogenicity | 0.45 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.826 | IGC50 | 3.749 |
| LC50FM | -7.194 | LC50DM | -2.823 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.446 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.77 | NR-Aromatase | 0.466 |
| NR-ER | 0.579 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.576 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.519 | SR-HSE | 0.133 |
| SR-MMP | 0.459 | SR-p53 | 0.829 |
Similar covalent drugs
No similar covalent drugs found for this compound.