Compound information
- Natural Products
- ZC1976617
- Molecular Formula
- C18H19F3N4O2
- Molecular Weight
- 380.146010508 g/mol
- Structure
-
- IUPAC Name
- 4-(3-pyridylmethyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19F3N4O2/c19-18(20,21)27-16-5-1-4-15(11-16)23-17(26)25-9-7-24(8-10-25)13-14-3-2-6-22-12-14/h1-6,11-12H,7-10,13H2,(H,23,26)
- InChI Key
- SKJNCERXRJCUGA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(OC(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000040104636
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 | 3.237 |
| LogS | -2.773 | LogD | 3.459 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.84 |
| HIA | 0.96 | F20 % | 0.952 |
| F30 % | 0.947 | Caco-2 | -5.024 |
| MDCK | -4.737 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.372 | PPB | 91.803 |
| VD | 1.521 | Fu | 1.299 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.752 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.964 |
| CYP2C8 substrate | 0.779 | CYP2C9 inhibitor | 0.833 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.954 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.978 |
| CYP3A4 inhibitor | 0.733 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.445 | CL | 10.859 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.984 | Hepatotoxicity | 0.663 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.843 |
| FDAMDD | 0.852 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.058 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.212 | IGC50 | 2.979 |
| LC50FM | 1.546 | LC50DM | -1.834 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.439 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.724 | NR-Aromatase | 0.247 |
| NR-ER | 0.347 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.129 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.163 |
| SR-MMP | 0.016 | SR-p53 | 0.12 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.