Compound information
- Natural Products
- ZC1958836
- Molecular Formula
- C18H19F3N4O2
- Molecular Weight
- 380.146010508 g/mol
- Structure
-
- IUPAC Name
- 4-(4-pyridylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19F3N4O2/c19-18(20,21)27-16-3-1-15(2-4-16)23-17(26)25-11-9-24(10-12-25)13-14-5-7-22-8-6-14/h1-8H,9-13H2,(H,23,26)
- InChI Key
- WRMCIEDFILCOLM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000040097097
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 3.281 |
| LogS | -3.18 | LogD | 3.427 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.928 |
| HIA | 0.966 | F20 % | 0.976 |
| F30 % | 0.973 | Caco-2 | -4.871 |
| MDCK | -4.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.265 | PPB | 78.974 |
| VD | 1.336 | Fu | 1.112 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.898 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.86 | CYP2C19 substrate | 0.95 |
| CYP2C8 substrate | 0.847 | CYP2C9 inhibitor | 0.985 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.884 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.135 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.246 | CL | 10.491 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.778 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.882 |
| FDAMDD | 0.77 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.417 | IGC50 | 3.302 |
| LC50FM | -0.708 | LC50DM | -3.367 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.431 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.727 | NR-Aromatase | 0.742 |
| NR-ER | 0.361 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.203 |
| SR-MMP | 0.023 | SR-p53 | 0.377 |
Similar covalent drugs
No similar covalent drugs found for this compound.