Compound information
- Natural Products
- ZC296449
- Molecular Formula
- C12H16N4O3
- Molecular Weight
- 264.122240372 g/mol
- Structure
-
- IUPAC Name
- 4-methyl-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C12H16N4O3/c1-14-6-8-15(9-7-14)12(17)13-10-2-4-11(5-3-10)16(18)19/h2-5H,6-9H2,1H3,(H,13,17)
- InChI Key
- BUPFQLZHXWUUAG-UHFFFAOYSA-N
- SMILES
- CN1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000004783080
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 1.227 |
| LogS | -2.057 | LogD | 1.973 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.84 |
| HIA | 0.971 | F20 % | 0.988 |
| F30 % | 0.8 | Caco-2 | -4.757 |
| MDCK | -5.089 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.648 | PPB | 40.999 |
| VD | 1.322 | Fu | 0.23 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.879 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.113 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.838 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.258 | CL | 6.584 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.84 | Hepatotoxicity | 0.642 |
| Mutagenicity | 0.15 | Rat Oral Acute Toxicity | 0.693 |
| FDAMDD | 0.383 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.752 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.143 | Respiratory Toxicity | 0.657 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.169 | IGC50 | 2.595 |
| LC50FM | 2.371 | LC50DM | -1.284 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.774 | NR-Aromatase | 0.018 |
| NR-ER | 0.273 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.167 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.085 |
| SR-MMP | 0.022 | SR-p53 | 0.097 |
Similar covalent drugs
No similar covalent drugs found for this compound.