Compound information
- Natural Products
- ZC1813704
- Molecular Formula
- C19H19FN4O4
- Molecular Weight
- 386.139033308 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-(3-methyl-4-nitro-benzoyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H19FN4O4/c1-13-12-14(2-7-17(13)24(27)28)18(25)22-8-10-23(11-9-22)19(26)21-16-5-3-15(20)4-6-16/h2-7,12H,8-11H2,1H3,(H,21,26)
- InChI Key
- ZPJUTKFHURSASJ-UHFFFAOYSA-N
- SMILES
- Cc1cc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]
- Source
- ZINC000030260049
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 95.79 Å2 | LogP | 2.659 |
| LogS | -4.243 | LogD | 2.624 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.925 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.938 | Caco-2 | -4.637 |
| MDCK | -4.965 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 96.57 |
| VD | 0.607 | Fu | 1.159 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.665 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.474 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.904 | CYP2C9 inhibitor | 0.491 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.212 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.876 |
| CYP3A4 inhibitor | 0.148 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.402 | CL | 0.583 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.484 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.469 | Rat Oral Acute Toxicity | 0.192 |
| FDAMDD | 0.336 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.978 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.082 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.475 | IGC50 | 3.301 |
| LC50FM | -5.483 | LC50DM | -3.802 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.552 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.79 | NR-Aromatase | 0.035 |
| NR-ER | 0.638 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.241 | SR-ARE | 0.811 |
| SR-ATAD5 | 0.598 | SR-HSE | 0.123 |
| SR-MMP | 0.196 | SR-p53 | 0.477 |
Similar covalent drugs
No similar covalent drugs found for this compound.