Compound information
- Natural Products
- ZC1814370
- Molecular Formula
- C18H19F3N4O
- Molecular Weight
- 364.151095888 g/mol
- Structure
-
- IUPAC Name
- 4-(4-pyridylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19F3N4O/c19-18(20,21)15-2-1-3-16(12-15)23-17(26)25-10-8-24(9-11-25)13-14-4-6-22-7-5-14/h1-7,12H,8-11,13H2,(H,23,26)
- InChI Key
- OJYZMLCRYPCDNR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000013324768
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.755 |
| LogS | -3.107 | LogD | 3.485 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.953 |
| HIA | 0.966 | F20 % | 0.974 |
| F30 % | 0.977 | Caco-2 | -5.027 |
| MDCK | -4.794 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.633 | PPB | 81.511 |
| VD | 1.601 | Fu | 0.979 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.738 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.754 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.971 |
| CYP2C9 substrate | 0.246 | CYP2D6 inhibitor | 0.988 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.79 |
| CYP3A4 inhibitor | 0.672 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.215 | CL | 10.746 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.944 | Hepatotoxicity | 0.862 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.925 |
| FDAMDD | 0.828 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.982 | IGC50 | 3.005 |
| LC50FM | -0.671 | LC50DM | 0.037 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.432 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.747 | NR-Aromatase | 0.283 |
| NR-ER | 0.307 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.406 | SR-HSE | 0.164 |
| SR-MMP | 0.03 | SR-p53 | 0.147 |
Similar covalent drugs
No similar covalent drugs found for this compound.