Compound information
- Natural Products
- ZC2452619
- Molecular Formula
- C21H22ClN3O7
- Molecular Weight
- 463.114627724 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-(4-chloro-2-nitro-phenoxy)-3-methoxy-benzoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C21H22ClN3O7/c1-3-31-21(27)24-10-8-23(9-11-24)20(26)14-4-6-18(19(12-14)30-2)32-17-7-5-15(22)13-16(17)25(28)29/h4-7,12-13H,3,8-11H2,1-2H3
- InChI Key
- MIAZHDFXKRTTRY-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)CC1
- Source
- ZINC000013058360
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 111.45 Å2 | LogP | 3.158 |
| LogS | -4.738 | LogD | 3.065 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.06 |
| HIA | 0.978 | F20 % | 0.393 |
| F30 % | 0.753 | Caco-2 | -4.539 |
| MDCK | -4.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 99.324 |
| VD | 1.525 | Fu | 1.411 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.581 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.807 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.529 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.246 |
| CYP2D6 substrate | 0.776 | CYP2E1 substrate | 0.858 |
| CYP3A4 inhibitor | 0.737 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.811 | CL | 1.829 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.09 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.997 | Rat Oral Acute Toxicity | 0.746 |
| FDAMDD | 0.131 | Skin Sensitization | 0.218 |
| Carcinogenicity | 0.329 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.689 | IGC50 | 3.968 |
| LC50FM | 4.005 | LC50DM | -2.493 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.559 | NR-AR-LBD | 0.404 |
| NR-AhR | 0.673 | NR-Aromatase | 0.079 |
| NR-ER | 0.512 | NR-ER-LBD | 0.544 |
| NR-PPAR-gamma | 0.13 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.591 | SR-HSE | 0.27 |
| SR-MMP | 0.341 | SR-p53 | 0.341 |
Similar covalent drugs
No similar covalent drugs found for this compound.