Compound information
- Natural Products
- ZC1676992
- Molecular Formula
- C17H17FN4O3
- Molecular Weight
- 344.128468624 g/mol
- Structure
-
- IUPAC Name
- 4-(2-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17FN4O3/c18-15-3-1-2-4-16(15)20-9-11-21(12-10-20)17(23)19-13-5-7-14(8-6-13)22(24)25/h1-8H,9-12H2,(H,19,23)
- InChI Key
- MWEDYVUPMLQRLF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2F)CC1
- Source
- ZINC000004845134
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 3.326 |
| LogS | -5.136 | LogD | 3.455 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.848 | Pgp substrate | 0.863 |
| HIA | 0.969 | F20 % | 0.995 |
| F30 % | 0.952 | Caco-2 | -5.025 |
| MDCK | -4.692 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 94.432 |
| VD | 0.945 | Fu | 1.238 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.769 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.83 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.713 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.321 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.935 |
| CYP3A4 inhibitor | 0.116 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.518 | CL | 3.023 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.968 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.216 | Rat Oral Acute Toxicity | 0.681 |
| FDAMDD | 0.47 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.961 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.141 | Respiratory Toxicity | 0.741 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.254 | IGC50 | 3.936 |
| LC50FM | 0.709 | LC50DM | -4.787 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.566 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.869 | NR-Aromatase | 0.061 |
| NR-ER | 0.606 | NR-ER-LBD | 0.461 |
| NR-PPAR-gamma | 0.299 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.624 | SR-HSE | 0.149 |
| SR-MMP | 0.733 | SR-p53 | 0.626 |
Similar covalent drugs
No similar covalent drugs found for this compound.