Compound information
- Natural Products
- ZC346197
- Molecular Formula
- C15H15FN6O3
- Molecular Weight
- 346.11896656 g/mol
- Structure
-
- IUPAC Name
- 4-(5-fluoropyrimidin-2-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H15FN6O3/c16-11-9-17-14(18-10-11)20-5-7-21(8-6-20)15(23)19-12-1-3-13(4-2-12)22(24)25/h1-4,9-10H,5-8H2,(H,19,23)
- InChI Key
- KGRJXFMIUNKRLU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(F)cn2)CC1
- Source
- ZINC000095940092
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 104.5 Å2 | LogP | 1.761 |
| LogS | -3.461 | LogD | 2.736 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.184 | Pgp substrate | 0.599 |
| HIA | 0.961 | F20 % | 0.995 |
| F30 % | 0.983 | Caco-2 | -4.813 |
| MDCK | -5.112 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.093 | PPB | 96.332 |
| VD | 0.996 | Fu | 1.149 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.57 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.72 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.122 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.838 | CYP2C9 inhibitor | 0.136 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.225 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.588 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.305 | CL | 2.8 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.265 | Hepatotoxicity | 0.682 |
| Mutagenicity | 0.832 | Rat Oral Acute Toxicity | 0.329 |
| FDAMDD | 0.478 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.897 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.738 | IGC50 | 2.92 |
| LC50FM | -6.089 | LC50DM | -4.784 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.424 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.761 | NR-Aromatase | 0.046 |
| NR-ER | 0.572 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.288 | SR-ARE | 0.844 |
| SR-ATAD5 | 0.617 | SR-HSE | 0.096 |
| SR-MMP | 0.098 | SR-p53 | 0.646 |
Similar covalent drugs
No similar covalent drugs found for this compound.