Compound information
- Natural Products
- ZC859102
- Molecular Formula
- C16H16N4O5
- Molecular Weight
- 344.112069612 g/mol
- Structure
-
- IUPAC Name
- 4-(furan-2-carbonyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H16N4O5/c21-15(14-2-1-11-25-14)18-7-9-19(10-8-18)16(22)17-12-3-5-13(6-4-12)20(23)24/h1-6,11H,7-10H2,(H,17,22)
- InChI Key
- CTSZONGYVCAJJF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccco2)CC1
- Source
- ZINC000005041814
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 108.93 Å2 | LogP | 1.433 |
| LogS | -3.448 | LogD | 2.016 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.902 |
| HIA | 0.968 | F20 % | 0.899 |
| F30 % | 0.1 | Caco-2 | -4.75 |
| MDCK | -5.159 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 76.266 |
| VD | 0.627 | Fu | 0.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.739 |
| CYP2A6 substrate | 0.733 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.275 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.782 | CYP2C9 inhibitor | 0.303 |
| CYP2C9 substrate | 0.98 | CYP2D6 inhibitor | 0.166 |
| CYP2D6 substrate | 0.931 | CYP2E1 substrate | 0.865 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.57 | CL | 0.587 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.865 | Hepatotoxicity | 0.706 |
| Mutagenicity | 0.709 | Rat Oral Acute Toxicity | 0.709 |
| FDAMDD | 0.393 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.976 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.036 | Respiratory Toxicity | 0.534 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.436 | IGC50 | 2.73 |
| LC50FM | -7.116 | LC50DM | -6.327 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.454 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.796 | NR-Aromatase | 0.027 |
| NR-ER | 0.6 | NR-ER-LBD | 0.461 |
| NR-PPAR-gamma | 0.195 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.166 |
| SR-MMP | 0.078 | SR-p53 | 0.346 |
Similar covalent drugs
No similar covalent drugs found for this compound.