Compound information
- Natural Products
- ZC2300612
- Molecular Formula
- C19H21F3N4O
- Molecular Weight
- 378.166745952 g/mol
- Structure
-
- IUPAC Name
- 4-[(2-methyl-4-pyridyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21F3N4O/c1-14-11-15(5-6-23-14)13-25-7-9-26(10-8-25)18(27)24-17-4-2-3-16(12-17)19(20,21)22/h2-6,11-12H,7-10,13H2,1H3,(H,24,27)
- InChI Key
- FVATVOQNJJXVIF-UHFFFAOYSA-N
- SMILES
- Cc1cc(CN2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)ccn1
- Source
- ZINC000527538265
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | 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 | 3.121 |
| LogS | -3.017 | LogD | 3.692 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.98 |
| HIA | 0.968 | F20 % | 0.926 |
| F30 % | 0.978 | Caco-2 | -4.987 |
| MDCK | -4.837 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.667 | PPB | 82.902 |
| VD | 2.023 | Fu | 0.775 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.07 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.51 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.841 |
| CYP2C9 substrate | 0.064 | CYP2D6 inhibitor | 0.897 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.813 |
| CYP3A4 inhibitor | 0.13 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.16 | CL | 8.795 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.943 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.857 |
| FDAMDD | 0.85 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.056 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.121 | IGC50 | 3.253 |
| LC50FM | -1.566 | LC50DM | -0.762 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.668 | NR-Aromatase | 0.063 |
| NR-ER | 0.306 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.088 |
| SR-MMP | 0.022 | SR-p53 | 0.08 |
Similar covalent drugs
No similar covalent drugs found for this compound.