Compound information
- Natural Products
- ZC1422859
- Molecular Formula
- C16H16F3N5O
- Molecular Weight
- 351.130694792 g/mol
- Structure
-
- IUPAC Name
- N-pyrimidin-4-yl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C16H16F3N5O/c17-16(18,19)12-1-3-13(4-2-12)23-7-9-24(10-8-23)15(25)22-14-5-6-20-11-21-14/h1-6,11H,7-10H2,(H,20,21,22,25)
- InChI Key
- LGUJXDUDFIRQHQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncn1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
- Source
- ZINC000194100339
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.543 |
| LogS | -3.851 | LogD | 2.826 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.967 | Pgp substrate | 0.816 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.984 | Caco-2 | -4.758 |
| MDCK | -4.994 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.144 | PPB | 78.859 |
| VD | 0.981 | Fu | 0.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.902 | CYP1A2 substrate | 0.594 |
| CYP2A6 substrate | 0.466 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.793 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.673 | CYP2C9 inhibitor | 0.773 |
| CYP2C9 substrate | 0.962 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.486 |
| CYP3A4 inhibitor | 0.215 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.311 | CL | 6.413 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.878 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.554 |
| FDAMDD | 0.693 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.38 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.744 | IGC50 | 3.225 |
| LC50FM | -9.747 | LC50DM | -3.543 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.791 | NR-Aromatase | 0.303 |
| NR-ER | 0.645 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.565 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.605 | SR-HSE | 0.125 |
| SR-MMP | 0.125 | SR-p53 | 0.756 |
Similar covalent drugs
No similar covalent drugs found for this compound.