Compound information
- Natural Products
- ZC1871913
- Molecular Formula
- C18H19F3N4O
- Molecular Weight
- 364.151095888 g/mol
- Structure
-
- IUPAC Name
- 4-(4-pyridylmethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19F3N4O/c19-18(20,21)15-1-3-16(4-2-15)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
- SNLBOTRZGYBLCL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000040097880
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 | 2.681 |
| LogS | -3.175 | LogD | 3.405 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.976 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.982 | Caco-2 | -4.749 |
| MDCK | -4.701 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.468 | PPB | 76.378 |
| VD | 1.579 | Fu | 0.942 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.713 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.745 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.951 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.97 |
| CYP2C9 substrate | 0.941 | CYP2D6 inhibitor | 0.954 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.688 |
| CYP3A4 inhibitor | 0.089 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.135 | CL | 11.357 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.965 | Hepatotoxicity | 0.791 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.914 |
| FDAMDD | 0.816 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.975 | IGC50 | 3.283 |
| LC50FM | -2.659 | LC50DM | -1.417 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.422 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.739 | NR-Aromatase | 0.484 |
| NR-ER | 0.324 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.168 |
| SR-MMP | 0.034 | SR-p53 | 0.323 |
Similar covalent drugs
No similar covalent drugs found for this compound.