Compound information
- Natural Products
- ZC345491
- Molecular Formula
- C15H19N3O6
- Molecular Weight
- 337.127385328 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-methoxy-3-nitro-benzoyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H19N3O6/c1-3-24-15(20)17-8-6-16(7-9-17)14(19)11-4-5-13(23-2)12(10-11)18(21)22/h4-5,10H,3,6-9H2,1-2H3
- InChI Key
- NVYVKQLKJVVZNA-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1
- Source
- ZINC000000067996
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 102.22 Å2 | LogP | 1.289 |
| LogS | -2.252 | LogD | 1.325 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.052 |
| HIA | 0.972 | F20 % | 0.009 |
| F30 % | 0.138 | Caco-2 | -4.378 |
| MDCK | -4.671 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 80.366 |
| VD | 0.812 | Fu | 0.56 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.527 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.903 | CYP2D6 inhibitor | 0.12 |
| CYP2D6 substrate | 0.376 | CYP2E1 substrate | 0.786 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.728 | CL | 2.337 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.838 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.612 |
| FDAMDD | 0.099 | Skin Sensitization | 0.927 |
| Carcinogenicity | 0.467 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.43 | IGC50 | 2.724 |
| LC50FM | 2.176 | LC50DM | -2.494 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.563 | NR-AR-LBD | 0.35 |
| NR-AhR | 0.325 | NR-Aromatase | 0.025 |
| NR-ER | 0.372 | NR-ER-LBD | 0.493 |
| NR-PPAR-gamma | 0.099 | SR-ARE | 0.503 |
| SR-ATAD5 | 0.48 | SR-HSE | 0.133 |
| SR-MMP | 0.009 | SR-p53 | 0.082 |
Similar covalent drugs
No similar covalent drugs found for this compound.