Compound information
- Natural Products
- ZC353524
- Molecular Formula
- C15H16FN5O
- Molecular Weight
- 301.133888352 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16FN5O/c16-12-3-1-4-13(11-12)19-15(22)21-9-7-20(8-10-21)14-17-5-2-6-18-14/h1-6,11H,7-10H2,(H,19,22)
- InChI Key
- HJDQLXYEXMZXPP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ncccn2)CC1
- Source
- ZINC000000816379
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 | 1.854 |
| LogS | -2.979 | LogD | 2.567 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.531 | Pgp substrate | 0.343 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.982 | Caco-2 | -4.692 |
| MDCK | -5.104 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.177 | PPB | 96.991 |
| VD | 0.819 | Fu | 0.953 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.801 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.511 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.599 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.529 |
| CYP2C9 substrate | 0.804 | CYP2D6 inhibitor | 0.666 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.92 |
| CYP3A4 inhibitor | 0.069 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.673 | CL | 4.035 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.306 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.321 |
| FDAMDD | 0.3 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.875 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.031 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.539 | IGC50 | 2.009 |
| LC50FM | -0.602 | LC50DM | -1.964 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.78 | NR-Aromatase | 0.034 |
| NR-ER | 0.476 | NR-ER-LBD | 0.271 |
| NR-PPAR-gamma | 0.236 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.518 | SR-HSE | 0.098 |
| SR-MMP | 0.022 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.