Compound information
- Natural Products
- ZC368047
- Molecular Formula
- C15H16FN5O
- Molecular Weight
- 301.133888352 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16FN5O/c16-12-4-1-2-5-13(12)19-15(22)21-10-8-20(9-11-21)14-17-6-3-7-18-14/h1-7H,8-11H2,(H,19,22)
- InChI Key
- ONXFALYLWPVOMQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ncccn2)CC1
- Source
- ZINC000006742391
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.73 |
| LogS | -2.995 | LogD | 2.169 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.135 | Pgp substrate | 0.637 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.979 | Caco-2 | -4.538 |
| MDCK | -4.94 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.046 | PPB | 89.289 |
| VD | 0.637 | Fu | 0.881 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.47 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.449 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.23 | CYP2C19 substrate | 0.667 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.274 |
| CYP2C9 substrate | 0.936 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.733 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 3.192 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.918 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.642 |
| FDAMDD | 0.263 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.815 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.902 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.456 | IGC50 | 2.03 |
| LC50FM | 0.536 | LC50DM | -3.214 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.756 | NR-Aromatase | 0.031 |
| NR-ER | 0.419 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.217 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.493 | SR-HSE | 0.104 |
| SR-MMP | 0.016 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.