Compound information
- Natural Products
- ZC355383
- Molecular Formula
- C15H16FN5O
- Molecular Weight
- 301.133888352 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16FN5O/c16-12-2-4-13(5-3-12)19-15(22)21-10-8-20(9-11-21)14-17-6-1-7-18-14/h1-7H,8-11H2,(H,19,22)
- InChI Key
- GENCPWXJGXUIOZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(c2ncccn2)CC1
- Source
- ZINC000000615303
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 | 1.766 |
| LogS | -3.025 | LogD | 2.342 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.604 | Pgp substrate | 0.711 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.981 | Caco-2 | -4.678 |
| MDCK | -5.085 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 90.354 |
| VD | 0.741 | Fu | 0.913 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.793 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.45 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.319 | CYP2C19 substrate | 0.706 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.415 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.247 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.769 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.516 | CL | 3.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.211 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.476 |
| FDAMDD | 0.303 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.913 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.03 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.565 | IGC50 | 2.05 |
| LC50FM | -3.097 | LC50DM | -3.279 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.8 | NR-Aromatase | 0.045 |
| NR-ER | 0.533 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.242 | SR-ARE | 0.852 |
| SR-ATAD5 | 0.533 | SR-HSE | 0.096 |
| SR-MMP | 0.026 | SR-p53 | 0.257 |
Similar covalent drugs
No similar covalent drugs found for this compound.