Compound information
- Natural Products
- ZC333912
- Molecular Formula
- C15H19N3O5
- Molecular Weight
- 321.132470708 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-methyl-3-nitro-benzoyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H19N3O5/c1-3-23-15(20)17-8-6-16(7-9-17)14(19)12-5-4-11(2)13(10-12)18(21)22/h4-5,10H,3,6-9H2,1-2H3
- InChI Key
- IJMZOQLOQASZHJ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
- Source
- ZINC000003569786
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 92.99 Å2 | LogP | 1.759 |
| LogS | -2.744 | LogD | 1.691 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.032 |
| HIA | 0.975 | F20 % | 0.062 |
| F30 % | 0.268 | Caco-2 | -4.392 |
| MDCK | -4.595 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 76.941 |
| VD | 0.79 | Fu | 0.611 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.041 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.62 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.725 | CYP2C19 substrate | 0.84 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.353 |
| CYP2C9 substrate | 0.91 | CYP2D6 inhibitor | 0.214 |
| CYP2D6 substrate | 0.523 | CYP2E1 substrate | 0.849 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.65 | CL | 1.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.372 |
| FDAMDD | 0.1 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.705 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.097 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.512 | IGC50 | 2.762 |
| LC50FM | 2.734 | LC50DM | -0.877 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.576 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.286 | NR-Aromatase | 0.027 |
| NR-ER | 0.35 | NR-ER-LBD | 0.495 |
| NR-PPAR-gamma | 0.108 | SR-ARE | 0.538 |
| SR-ATAD5 | 0.406 | SR-HSE | 0.14 |
| SR-MMP | 0.005 | SR-p53 | 0.051 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.